-
1
-
-
0027446493
-
Neurotransmitter transporters: Recent progress
-
Amara, S. G.; Kuhar, M. J. Neurotransmitter Transporters: Recent Progress Annu. Rev. Neurosci. 1993, 16, 73-93 (Pubitemid 23074001)
-
(1993)
Annual Review of Neuroscience
, vol.16
, pp. 73-93
-
-
Amara, S.G.1
Kuhar, M.J.2
-
2
-
-
0036046157
-
Monoamine transporter gene structure and polymorphisms in relation to psychiatric and other complex disorders
-
DOI 10.1038/sj.tpj.6500106
-
Hahn, M. K.; Blakely, R. D. Monoamine Transporter Gene Structure And Polymorphisms In Relation To Psychiatric And Other Complex Disorders Pharmacogenomics J. 2002, 2 (4) 217-235 (Pubitemid 35023581)
-
(2002)
Pharmacogenomics Journal
, vol.2
, Issue.4
, pp. 217-235
-
-
Hahn, M.K.1
Blakely, R.D.2
-
3
-
-
0035044801
-
Serotonergic dysfunction, negative mood states, and response to alcohol
-
Heinz, A.; Mann, K.; Weinberger, D. R.; Goldman, D. Serotonergic dysfunction, negative mood states, and response to alcohol Alcohol.: Clin. Exp. Res. 2001, 25 (4) 487-495 (Pubitemid 32323414)
-
(2001)
Alcoholism: Clinical and Experimental Research
, vol.25
, Issue.4
, pp. 487-495
-
-
Heinz, A.1
Mann, K.2
Weinberger, D.R.3
Goldman, D.4
-
4
-
-
16944362115
-
Reduced levels of norepinephrine transporters in the locus coeruleus in major depression
-
Klimek, V.; Stockmeier, C.; Overholser, J.; Meltzer, H. Y.; Kalka, S.; Dilley, G.; Ordway, G. A. Reduced levels of norepinephrine transporters in the locus coeruleus in major depression J. Neurosci. 1997, 17 (21) 8451-8458 (Pubitemid 27461066)
-
(1997)
Journal of Neuroscience
, vol.17
, Issue.21
, pp. 8451-8458
-
-
Ordway, G.A.1
-
5
-
-
0034937901
-
Familial orthostatic tachycardia due to norepinephrine transporter deficiency
-
Robertson, D.; Flattem, N.; Tellioglu, T.; Carson, R.; Garland, E.; Shannon, J. R.; Jordan, J.; Jacob, G.; Blakely, R. D.; Biaggioni, I. Familial orthostatic tachycardia due to norepinephrine transporter deficiency. Ann. N.Y. Acad. Sci. 2001, 940, (Neuro-Cardiovascular Regulation), 527-543. (Pubitemid 32623420)
-
(2001)
Annals of the New York Academy of Sciences
, vol.940
, pp. 527-543
-
-
Robertson, D.1
Flattem, N.2
Tellioglu, T.3
Carson, R.4
Garland, E.5
Shannon, J.R.6
Jordan, J.7
Jacob, G.8
Blakely, R.D.9
Biaggioni, I.10
-
6
-
-
0035139190
-
Single nucleotide polymorphisms distinguish multiple dopamine transporter alleles in primates: Implications for association with attention deficit hyperactivity disorder and other neuropsychiatric disorders
-
DOI 10.1038/sj.mp.4000809
-
Miller, G. M.; De La Garza, R., II; Novak, M. A.; Madras, B. K. Single nucleotide polymorphisms distinguish multiple dopamine transporter alleles in primates: Implications for association with attention deficit hyperactivity disorder and other neuropsychiatric disorders Mol. Psychiatry 2001, 6 (1) 50-58 (Pubitemid 32096065)
-
(2001)
Molecular Psychiatry
, vol.6
, Issue.1
, pp. 50-58
-
-
Miller, G.M.1
De La Garza II, R.2
Novak, M.A.3
Madras, B.K.4
-
7
-
-
0242637392
-
Serotonin transporter missense mutation associated with a complex neuropsychiatric phenotype
-
DOI 10.1038/sj.mp.4001365
-
Ozaki, N.; Goldman, D.; Kaye, W. H.; Plotnicov, K.; Greenberg, B. D.; Lappalainen, J.; Rudnick, G.; Murphy, D. L. Serotonin transporter missense mutation associated with a complex neuropsychiatric phenotype Mol. Psychiatry 2003, 8 (11) 933-936 (Pubitemid 37421700)
-
(2003)
Molecular Psychiatry
, vol.8
, Issue.11
, pp. 933-936
-
-
Ozaki, N.1
Goldman, D.2
Kaye, W.H.3
Plotnicov, K.4
Greenberg, B.D.5
Lappalainen, J.6
Rudnick, G.7
Murphy, D.L.8
-
8
-
-
0028358474
-
Binding of antidepressants to human brain receptors: Focus on newer generation compounds
-
Cusack, B.; Nelson, A.; Richelson, E. Binding of antidepressants to human brain receptors: Focus on newer generation compounds Psychopharmacology 1994, 114 (4) 559-565 (Pubitemid 24152135)
-
(1994)
Psychopharmacology
, vol.114
, Issue.4
, pp. 559-565
-
-
Cusack, B.1
Nelson, A.2
Richelson, E.3
-
9
-
-
0017769879
-
Tricyclic antidepressant drugs block histamine H2 receptor in brain
-
Green, J. P.; Maayani, S. Tricyclic antidepressant drugs block histamine H2 receptor in brain Nature 1977, 269 (5624) 163-165
-
(1977)
Nature
, vol.269
, Issue.5624
, pp. 163-165
-
-
Green, J.P.1
Maayani, S.2
-
12
-
-
0031608375
-
Selective Serotonin Reuptake Inhibitors: Infrequent Medical Adverse Effects
-
Goldberg, R. J. Selective serotonin reuptake inhibitors: Infrequent medical adverse effects Arch. Fam. Med. 1998, 7 (1) 78-84 (Pubitemid 128435142)
-
(1998)
Archives of Family Medicine
, vol.7
, Issue.1
, pp. 78-84
-
-
Goldberg, R.J.1
-
14
-
-
0032852641
-
Neurotransmitter transporters in the central nervous system
-
Masson, J.; Sagne, C.; Hamon, M.; El Mestikawy, S. Neurotransmitter transporters in the central nervous system Pharmacol. Rev. 1999, 51 (3) 439-464 (Pubitemid 29420211)
-
(1999)
Pharmacological Reviews
, vol.51
, Issue.3
, pp. 439-464
-
-
Masson, J.1
Sagne, C.2
Hamon, M.3
El Mestikawy, S.4
-
15
-
-
0031753789
-
The family of Na+/Cl- neurotransmitter transporters
-
Nelson, N. The family of Na+/Cl- neurotransmitter transporters J. Neurochem. 1998, 71 (5) 1785-1803
-
(1998)
J. Neurochem.
, vol.71
, Issue.5
, pp. 1785-1803
-
-
Nelson, N.1
-
16
-
-
24644470065
-
--dependent neurotransmitter transporters
-
DOI 10.1038/nature03978
-
Yamashita, A.; Singh, S. K.; Kawate, T.; Jin, Y.; Gouaux, E. Crystal structure of a bacterial homologue of Na+/Cl - dependent neurotransmitter transporters Nature 2005, 437 (7056) 215-223 (Pubitemid 41294479)
-
(2005)
Nature
, vol.437
, Issue.7056
, pp. 215-223
-
-
Yamashita, A.1
Singh, S.K.2
Kawate, T.3
Jin, Y.4
Gouaux, E.5
-
17
-
-
34548684744
-
LeuT-desipramine structure reveals how antidepressants block neurotransmitter reuptake
-
DOI 10.1126/science.1147614
-
Zhou, Z.; Zhen, J.; Karpowich, N. K.; Goetz, R. M.; Law, C. J.; Reith, M. E. A.; Wang, D.-N. LeuT-Desipramine structure reveals how antidepressants block neurotransmitter reuptake Science 2007, 317 (5843) 1390-1393 (Pubitemid 47417479)
-
(2007)
Science
, vol.317
, Issue.5843
, pp. 1390-1393
-
-
Zhou, Z.1
Zhen, J.2
Karpowich, N.K.3
Goetz, R.M.4
Law, C.J.5
Reith, M.E.A.6
Wang, D.-N.7
-
18
-
-
34548178234
-
Antidepressant binding site in a bacterial homologue of neurotransmitter transporters
-
DOI 10.1038/nature06038, PII NATURE06038
-
Singh, S. K.; Yamashita, A.; Gouaux, E. Antidepressant binding site in a bacterial homologue of neurotransmitter transporters Nature 2007, 448 (7156) 952-956 (Pubitemid 47312772)
-
(2007)
Nature
, vol.448
, Issue.7156
, pp. 952-956
-
-
Singh, S.K.1
Yamashita, A.2
Gouaux, E.3
-
19
-
-
58149233796
-
A competitive inhibitor traps leuT in an open-to-out conformation
-
Singh, S. K.; Piscitelli, C. L.; Yamashita, A.; Gouaux, E. A competitive inhibitor traps leuT in an open-to-out conformation Science 2008, 322 (5908) 1655-1661
-
(2008)
Science
, vol.322
, Issue.5908
, pp. 1655-1661
-
-
Singh, S.K.1
Piscitelli, C.L.2
Yamashita, A.3
Gouaux, E.4
-
20
-
-
65249169367
-
Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound Conformation
-
Quick, M.; Lund Winther, A.-M.; Shi, L.; Nissen, P.; Weinstein, H.; Javitch, J. A. Binding of an octylglucoside detergent molecule in the second substrate (S2) site of LeuT establishes an inhibitor-bound Conformation Proc. Natl. Acad. Sci. 2009, 106 (14) 5563-5568
-
(2009)
Proc. Natl. Acad. Sci.
, vol.106
, Issue.14
, pp. 5563-5568
-
-
Quick, M.1
Lund Winther, A.-M.2
Shi, L.3
Nissen, P.4
Weinstein, H.5
Javitch, J.A.6
-
21
-
-
67349282342
-
Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures
-
Zhou, Z.; Zhen, J.; Karpowich, N. K.; Law, C. J.; Reith, M. E.; Wang, D. N. Antidepressant specificity of serotonin transporter suggested by three LeuT-SSRI structures Nat. Struct. Mol. Biol. 2009, 16 (6) 652-657
-
(2009)
Nat. Struct. Mol. Biol.
, vol.16
, Issue.6
, pp. 652-657
-
-
Zhou, Z.1
Zhen, J.2
Karpowich, N.K.3
Law, C.J.4
Reith, M.E.5
Wang, D.N.6
-
22
-
-
0037068473
-
1A receptors
-
DOI 10.1021/jm0111200
-
Orus, L.; Perez-Silanes, S.; Oficialdegui, A.-M.; Martinez-Esparza, J.; Del Castillo, J.-C.; Mourelle, M.; Langer, T.; Guccione, S.; Donzella, G.; Krovat, E. M.; Poptodorov, K.; Lasheras, B.; Ballaz, S.; Hervias, I.; Tordera, R.; Del Rio, J.; Monge, A. Synthesis and molecular modeling of new 1-Aryl-3-[4-arylpiperazin-1-yl]-1-propane derivatives with high affinity at the serotonin transporter and at 5-HT1A Receptors J. Med. Chem. 2002, 45 (19) 4128-4139 (Pubitemid 35025564)
-
(2002)
Journal of Medicinal Chemistry
, vol.45
, Issue.19
, pp. 4128-4139
-
-
Orus, L.1
Perez-Silanes, S.2
Oficialdegui, A.-M.3
Martinez-Esparza, J.4
Del Castillo, J.-C.5
Mourelle, M.6
Langer, T.7
Guccione, S.8
Donzella, G.9
Krovat, E.M.10
Poptodorov, K.11
Lasheras, B.12
Ballaz, S.13
Hervias, I.14
Tordera, R.15
Del Rio, J.16
Monge, A.17
-
23
-
-
33745865926
-
Further structural exploration of trisubstituted asymmetric pyran derivatives (2S,4R,5R)-2-benzhydryl-5-benzylamino-tetrahydropyran-4-ol and their corresponding disubstituted (3S,6S) pyran derivatives: A proposed pharmacophore model for high-affinity interaction with the dopamine, serotonin, and norepinephrine transporters
-
DOI 10.1021/jm0601699
-
Zhang, S.; Fernandez, F.; Hazeldine, S.; Deschamps, J.; Zhen, J.; Reith, M. E. A.; Dutta, A. K. Further structural exploration of trisubstituted asymmetric pyran derivatives (2S,4R,5R)-2-Benzhydryl-5-benzylamino- tetrahydropyran-4-ol and their corresponding disubstituted (3S,6S) pyran derivatives: A proposed pharmacophore model for high-Affinity interaction with the dopamine, serotonin, and norepinephrine transporters J. Med. Chem. 2006, 49 (14) 4239-4247 (Pubitemid 44036667)
-
(2006)
Journal of Medicinal Chemistry
, vol.49
, Issue.14
, pp. 4239-4247
-
-
Zhang, S.1
Fernandez, F.2
Hazeldine, S.3
Deschamps, J.4
Zhen, J.5
Reith, M.E.A.6
Dutta, A.K.7
-
24
-
-
33751301012
-
Pharmacophore-based discovery of ligands for drug transporters
-
DOI 10.1016/j.addr.2006.09.006, PII S0169409X06001712
-
Chang, C.; Ekins, S.; Bahadduri, P.; Swaan, P. W. Pharmacophore-Based discovery of ligands for drug transporters Adv. Drug Delivery Rev. 2006, 58 (12-13) 1431-1450 (Pubitemid 44794430)
-
(2006)
Advanced Drug Delivery Reviews
, vol.58
, Issue.12-13
, pp. 1431-1450
-
-
Chang, C.1
Ekins, S.2
Bahadduri, P.3
Swaan, P.W.4
-
25
-
-
40649084840
-
Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands
-
DOI 10.1016/j.jmgm.2007.10.003, PII S1093326307001519
-
MacDougall, I. J. A.; Griffith, R. Pharmacophore design and database searching for selective monoamine neurotransmitter transporter ligands J. Mol. Graphics Modell. 2008, 26 (7) 1113-1124 (Pubitemid 351374850)
-
(2008)
Journal of Molecular Graphics and Modelling
, vol.26
, Issue.7
, pp. 1113-1124
-
-
MacDougall, I.J.A.1
Griffith, R.2
-
26
-
-
0036994154
-
3D QSAR of serotonin transporter ligands: CoMFA and CoMSIA studies
-
DOI 10.1002/qsar.200290000
-
Wellsow, J.; Machulla, H.-J.; Kovar, K.-A. 3D QSAR Of serotonin transporter ligands: CoMFA And CoMSIA studies Quant. Struct.-Act. Relat. 2002, 21 (6) 577-589 (Pubitemid 36216057)
-
(2002)
Quantitative Structure-Activity Relationships
, vol.21
, Issue.6
, pp. 577-589
-
-
Wellsow, J.1
Machulla, H.-J.2
Kovar, K.-A.3
-
27
-
-
24944468298
-
Definition of an uptake pharmacophore of the serotonin transporter through 3D-QSAR analysis
-
DOI 10.2174/0929867054864813
-
Pratuangdejkul, J.; Schneider, B.; Jaudon, P.; Rosilio, V.; Baudoin, E.; Loric, S.; Conti, M.; Launay, J. M.; Manivet, P. Definition of an uptake pharmacophore of the serotonin transporter through 3D-QSAR analysis Curr. Med. Chem. 2005, 12 (20) 2393-2410 (Pubitemid 41300787)
-
(2005)
Current Medicinal Chemistry
, vol.12
, Issue.20
, pp. 2393-2410
-
-
Pratuangdejkul, J.1
Schneider, B.2
Jaudon, P.3
Rosilio, V.4
Baudoin, E.5
Loric, S.6
Conti, M.7
Launay, J.-M.8
Manivet, P.9
-
28
-
-
38649105515
-
Three-dimensional Quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors
-
Kharkar, P. S.; Reith, M. E. A.; Dutta, A. K. Three-dimensional Quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors J. Comput.-Aided Mol. Des. 2008, 22 (1) 1-17
-
(2008)
J. Comput.-Aided Mol. Des.
, vol.22
, Issue.1
, pp. 1-17
-
-
Kharkar, P.S.1
Reith, M.E.A.2
Dutta, A.K.3
-
30
-
-
63149162777
-
Managing protein flexibility in docking and Its applications
-
B-Rao, C.; Subramanian, J.; Sharma, S. D. Managing protein flexibility in docking and Its applications Drug Discovery Today 2009, 14 (7/8) 394-400
-
(2009)
Drug Discovery Today
, vol.14
, Issue.7-8
, pp. 394-400
-
-
B-Rao, C.1
Subramanian, J.2
Sharma, S.D.3
-
31
-
-
0027136282
-
Comparative protein modelling by satisfaction of spatial restraints
-
DOI 10.1006/jmbi.1993.1626
-
Sali, A.; Blundell, T. L. Comparative protein modelling by satisfaction of spatial restraints J. Mol. Biol. 1993, 234 (3) 779-815 (Pubitemid 24007801)
-
(1993)
Journal of Molecular Biology
, vol.234
, Issue.3
, pp. 779-815
-
-
Sali, A.1
Blundell, T.L.2
-
32
-
-
0022706389
-
The relation between the divergence of sequence and structure in proteins
-
Chothia, C.; Lesk, A. M. The relation between the divergence of sequence and structure in proteins EMBO J. 1986, 5 (4) 823-826
-
(1986)
EMBO J.
, vol.5
, Issue.4
, pp. 823-826
-
-
Chothia, C.1
Lesk, A.M.2
-
33
-
-
38549139110
-
Aa leucine transporter as a template
-
DOI 10.1002/prot.21598
-
Indarte, M.; Madura, J. D.; Surratt, C. K. Dopamine transporter comparative molecular modeling and binding site prediction using the LeuTAa leucine transporter as a template Proteins: Struct., Funct., Bioinf. 2008, 70 (3) 1033-1046 (Pubitemid 351161959)
-
(2008)
Proteins: Structure, Function and Genetics
, vol.70
, Issue.3
, pp. 1033-1046
-
-
Indarte, M.1
Madura, J.D.2
Surratt, C.K.3
-
34
-
-
0345688117
-
Family 18 chitinase-oligosaccharide substrate interaction: Subsite preference and anomer selectivity of Serratia marcescens chitinase A
-
DOI 10.1042/BJ20030273
-
Aronson, N. N.; Halloran, B. A.; Alexyev, M. F.; Amable, L.; Madura, J. D.; Pasupulati, L.; Worth, C.; Van Roey, P. Family 18 chitinase-oligosaccharide substrate interaction: Subsite preference and anomer selectivity of serratia marcescens chitinase A Biochem. J. 2003, 376 (Pt 1) 87-95 (Pubitemid 37487205)
-
(2003)
Biochemical Journal
, vol.376
, Issue.1
, pp. 87-95
-
-
Aronson Jr., N.N.1
Halloran, B.A.2
Alexyev, M.F.3
Amable, L.4
Madura, J.D.5
Pasupulati, L.6
Worth, C.7
Van Roey, P.8
-
35
-
-
1642581026
-
Performance of 3D-Database Molecular Docking Studies into Homology Models
-
DOI 10.1021/jm0300781
-
Oshiro, C.; Bradley, E. K.; Eksterowicz, J.; Evensen, E.; Lamb, M. L.; Lanctot, J. K.; Putta, S.; Stanton, R.; Grootenhuis, P. D. J. Performance Of 3D-Database Molecular Docking Studies into Homology Models J. Med. Chem. 2004, 47 (3) 764-767 (Pubitemid 38129734)
-
(2004)
Journal of Medicinal Chemistry
, vol.47
, Issue.3
, pp. 764-767
-
-
Oshiro, C.1
Bradley, E.K.2
Eksterowicz, J.3
Evensen, E.4
Lamb, M.L.5
Lanctot, J.K.6
Putta, S.7
Stanton, R.8
Grootenhuis, P.D.J.9
-
36
-
-
33244475355
-
Screening drug-like compounds by docking to homology models: A systematic study
-
DOI 10.1021/ci050238c
-
Kairys, V.; Fernandes, M. X.; Gilson, M. K. Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study J. Chem. Inf. Model. 2006, 46 (1) 365-379 (Pubitemid 43282128)
-
(2006)
Journal of Chemical Information and Modeling
, vol.46
, Issue.1
, pp. 365-379
-
-
Kairys, V.1
Fernandes, M.X.2
Gilson, M.K.3
-
37
-
-
0026642983
-
3D Database Searching in Drug Design
-
Martin, Y. C. 3D Database Searching In Drug Design J. Med. Chem. 1992, 35 (12) 2145-2154
-
(1992)
J. Med. Chem.
, vol.35
, Issue.12
, pp. 2145-2154
-
-
Martin, Y.C.1
-
38
-
-
0027548454
-
A Fast New Approach to Pharmacophore Mapping and Its Application to Dopaminergic and Benzodiazepine Agonists
-
Martin, Y. C.; Bures, M. G.; Danaher, E. A.; DeLazzer, J.; Lico, I.; Pavlik, P. A. A Fast New Approach To Pharmacophore Mapping And Its Application To Dopaminergic And Benzodiazepine Agonists J. Comput.-Aided Mol. Des. 1993, 7 (1) 83-102
-
(1993)
J. Comput.-Aided Mol. Des.
, vol.7
, Issue.1
, pp. 83-102
-
-
Martin, Y.C.1
Bures, M.G.2
Danaher, E.A.3
Delazzer, J.4
Lico, I.5
Pavlik, P.A.6
-
39
-
-
0028568707
-
The Discovery of Novel, Structurally Diverse Protein Kinase C Agonists through Computer 3D-Database Pharmacophore Search. Molecular Modeling Studies
-
Wang, S.; Zaharevitz, D. W.; Sharma, R.; Marquez, V. E.; Lewin, N. E.; Du, L.; Blumberg, P. M.; Milne, G. W. A. The Discovery of Novel, Structurally Diverse Protein Kinase C Agonists through Computer 3D-Database Pharmacophore Search. Molecular Modeling Studies J. Med. Chem. 1994, 37 (26) 4479-4489
-
(1994)
J. Med. Chem.
, vol.37
, Issue.26
, pp. 4479-4489
-
-
Wang, S.1
Zaharevitz, D.W.2
Sharma, R.3
Marquez, V.E.4
Lewin, N.E.5
Du, L.6
Blumberg, P.M.7
Milne, G.W.A.8
-
40
-
-
0031442297
-
Identification of novel farnesyl protein transferase inhibitors using three-dimensional database searching methods
-
DOI 10.1021/jm970291v
-
Kaminski, J. J.; Rane, D. F.; Snow, M. E.; Weber, L.; Rothofsky, M. L.; Anderson, S. D.; Lin, S. L. Identification Of Novel Farnesyl Protein Transferase Inhibitors Using Three-Dimensional Database Searching Methods J. Med. Chem. 1997, 40 (25) 4103-4112 (Pubitemid 28008404)
-
(1997)
Journal of Medicinal Chemistry
, vol.40
, Issue.25
, pp. 4103-4112
-
-
Kaminski, J.J.1
Rane, D.F.2
Snow, M.E.3
Weber, L.4
Rothofsky, M.L.5
Anderson, S.D.6
Lin, S.L.7
-
41
-
-
0030891601
-
HIV-1 integrase pharmacophore: Discovery of inhibitors through three- dimensional database searching
-
DOI 10.1021/jm960596u
-
Nicklaus, M. C.; Neamati, N.; Hong, H.; Mazumder, A.; Sunder, S.; Chen, J.; Milne, G. W. A.; Pommier, Y. HIV-1 Integrase Pharmacophore: Discovery of inhibitors through three-dimensional database searching J. Med. Chem. 1997, 40 (6) 920-929 (Pubitemid 27131621)
-
(1997)
Journal of Medicinal Chemistry
, vol.40
, Issue.6
, pp. 920-929
-
-
Nicklaus, M.C.1
Neamati, N.2
Hong, H.3
Mazumder, A.4
Sunder, S.5
Chen, J.6
Milne, G.W.A.7
Pommier, Y.8
-
42
-
-
0034628495
-
Discovery of a novel dopamine transporter inhibitor, 4-hydroxy-1-methyl- 4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone, as a potential cocaine antagonist through 3D-database pharmacophore searching. Molecular modeling, structure - Activity relationships, and behavioral pharmacological studies
-
DOI 10.1021/jm990516x
-
Wang, S.; Sakamuri, S.; Enyedy, I. J.; Kozikowski, A. P.; Deschaux, O.; Bandyopadhyay, B. C.; Tella, S. R.; Zaman, W. A.; Johnson, K. M. Discovery of a novel dopamine transporter inhibitor, 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3- piperidyl 4-methylphenyl ketone, as a potential cocaine antagonist through 3D-database pharmacophore searching. Molecular modeling, structure-activity relationships, and behavioral pharmacological studies J. Med. Chem. 2000, 43 (3) 351-360 (Pubitemid 30102075)
-
(2000)
Journal of Medicinal Chemistry
, vol.43
, Issue.3
, pp. 351-360
-
-
Wang, S.1
Sakamuri, S.2
Enyedy, I.J.3
Kozikowski, A.P.4
Deschaux, O.5
Bandyopadhyay, B.C.6
Tella, S.R.7
Zaman, W.A.8
Johnson, K.M.9
-
43
-
-
77951729413
-
Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High-Throughput Docking and Pharmacophore Modeling
-
Indarte, M.; Liu, Y.; Madura, J. D.; Surratt, C. K. Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High-Throughput Docking and Pharmacophore Modeling ACS Chem. Neurosci. 2010, 1 (3) 223-233
-
(2010)
ACS Chem. Neurosci.
, vol.1
, Issue.3
, pp. 223-233
-
-
Indarte, M.1
Liu, Y.2
Madura, J.D.3
Surratt, C.K.4
-
44
-
-
11144323163
-
Virtual screening of chemical libraries
-
DOI 10.1038/nature03197
-
Shoichet, B. K. Virtual screening of chemical libraries Nature 2004, 432 (7019) 862-865 (Pubitemid 40037142)
-
(2004)
Nature
, vol.432
, Issue.7019
, pp. 862-865
-
-
Shoichet, B.K.1
-
45
-
-
84857861948
-
Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridization
-
d.o.i. 10.1021/cn200044x
-
Nolan, T. L.; Lapinsky, D. J.; Talbot, J. N.; Indarte, M.; Liu, Y.; Manepalli, S.; Geffert, L. M.; Amos, M. E.; Taylor, P. N.; Madura, J. D.; Surratt, C. K. Identification of a novel selective serotonin reuptake inhibitor by coupling monoamine transporter-based virtual screening and rational molecular hybridization. ACS Chem. Neurosci. 2011, d.o.i. 10.1021/cn200044x.
-
(2011)
ACS Chem. Neurosci.
-
-
Nolan, T.L.1
Lapinsky, D.J.2
Talbot, J.N.3
Indarte, M.4
Liu, Y.5
Manepalli, S.6
Geffert, L.M.7
Amos, M.E.8
Taylor, P.N.9
Madura, J.D.10
Surratt, C.K.11
-
46
-
-
33749578940
-
Statistical potential for assessment and prediction of protein structures
-
DOI 10.1110/ps.062416606
-
Shen, M.-Y.; Sali, A. Statistical potential for assessment and prediction of protein structures Protein Sci. 2006, 15 (11) 2507-2524 (Pubitemid 44771688)
-
(2006)
Protein Science
, vol.15
, Issue.11
, pp. 2507-2524
-
-
Shen, M.-Y.1
Sali, A.2
-
47
-
-
80053315770
-
-
(accessed Sep 30)
-
http://deposit.rcsb.org/validate (accessed Sep 30, 2010).
-
(2010)
-
-
-
48
-
-
65649109333
-
Location of the antidepressant binding site in the serotonin transporter: Importance of Ser-438 in recognition of citalopram and tricyclic antidepressants
-
Andersen, J.; Taboureau, O.; Hansen, K. B.; Olsen, L.; Egebjerg, J.; Stromgaard, K.; Kristensen, A. S. Location of the antidepressant binding site in the serotonin transporter: Importance of Ser-438 in recognition of citalopram and tricyclic antidepressants J. Biol. Chem. 2009, 284 (15) 10276-10284
-
(2009)
J. Biol. Chem.
, vol.284
, Issue.15
, pp. 10276-10284
-
-
Andersen, J.1
Taboureau, O.2
Hansen, K.B.3
Olsen, L.4
Egebjerg, J.5
Stromgaard, K.6
Kristensen, A.S.7
-
49
-
-
0028307423
-
A new pharmophoric model for 5-HT reuptake-inhibitors: Differentiation of amphetamine analogues
-
DOI 10.1016/0031-6865(94)90054-X
-
Rupp, A.; Kovar, K. A.; Beuerle, G.; Ruf, C.; Folkers, G. A new pharmophoric model for 5-HT reuptake-inhibitors: Differentiation of amphetamine analogues Pharm. Acta Helv. 1994, 68 (4) 235-244 (Pubitemid 24158097)
-
(1994)
Pharmaceutica Acta Helvetiae
, vol.68
, Issue.4
, pp. 235-244
-
-
Rupp, A.1
Kovar, K.-A.2
Beuerle, G.3
Ruf, C.4
Folkers, G.5
-
50
-
-
0032701926
-
Quantitative Structure-Activity Relationships of Phenyltropanes as Inhibitors of Three Monoamine Transporters: Classical and CoMFA studies
-
Muszynski, I. C.; Scapozza, L.; Kovar, K.-A.; Folkers, G. Quantitative Structure-Activity Relationships of Phenyltropanes as Inhibitors of Three Monoamine Transporters: Classical and CoMFA studies Quant. Struct.-Act. Relat. 1999, 18 (4) 342-253
-
(1999)
Quant. Struct.-Act. Relat.
, vol.18
, Issue.4
, pp. 342-253
-
-
Muszynski, I.C.1
Scapozza, L.2
Kovar, K.-A.3
Folkers, G.4
-
51
-
-
13844312649
-
ZINC - A free database of commercially available compounds for virtual screening
-
DOI 10.1021/ci049714+
-
Irwin, J. J.; Shoichet, B. K. ZINC - a free database of commercially available compounds for virtual screening J. Chem. Inf. Model. 2005, 45 (1) 177-182 (Pubitemid 40736970)
-
(2005)
Journal of Chemical Information and Modeling
, vol.45
, Issue.1
, pp. 177-182
-
-
Irwin, J.J.1
Shoichet, B.K.2
-
52
-
-
0042844641
-
Dissociation of high-affinity cocaine analog binding and dopamine uptake inhibition at the dopamine transporter
-
DOI 10.1124/mol.64.2.430
-
Wang, W.; Sonders, M. S.; Ukairo, O. T.; Scott, H.; Kloetzel, M. K.; Surratt, C. K. Dissociation of High-Affinity Cocaine Analog Binding and Dopamine Uptake Inhibition at the Dopamine Transporter Mol. Pharmacol. 2003, 64 (2) 430-439 (Pubitemid 36910007)
-
(2003)
Molecular Pharmacology
, vol.64
, Issue.2
, pp. 430-439
-
-
Wang, W.1
Sonders, M.S.2
Ukairo, O.T.3
Scott, H.4
Kloetzel, M.K.5
Surratt, C.K.6
-
53
-
-
22944448022
-
Recognition of benztropine by the dopamine transporter (DAT) differs from that of the classical dopamine uptake inhibitors cocaine, methylphenidate, and mazindol as a function of a DAT transmembrane 1 aspartic acid residue
-
DOI 10.1124/jpet.105.085829
-
Ukairo, O. T.; Bondi, C. D.; Newman, A. H.; Kulkarni, S. S.; Kozikowski, A. P.; Pan, S.; Surratt, C. K. Recognition of Benztropine by the Dopamine Transporter (DAT) Differs from That of the Classical Dopamine Uptake Inhibitors Cocaine, Methylphenidate, and Mazindol as a Function of a DAT Transmembrane 1 Aspartic Acid Residue J. Pharmacol. Exp. Ther. 2005, 314 (2) 575-583 (Pubitemid 41051016)
-
(2005)
Journal of Pharmacology and Experimental Therapeutics
, vol.314
, Issue.2
, pp. 575-583
-
-
Ukairo, O.T.1
Bondi, C.D.2
Newman, A.H.3
Kulkarni, S.S.4
Kozikowski, A.P.5
Pan, S.6
Surratt, C.K.7
-
54
-
-
0038120984
-
pro) Structure: Basis for design of anti-SARS drugs
-
DOI 10.1126/science.1085658
-
Anand, K.; Ziebuhr, J.; Wadhwani, P.; Mesters, J. R.; Hilgenfeld, R. Coronavirus Main Proteinase (3CLpro) Structure: Basis for Design of Anti-SARS Drugs Science 2003, 300 (5626) 1763-1767 (Pubitemid 36712575)
-
(2003)
Science
, vol.300
, Issue.5626
, pp. 1763-1767
-
-
Anand, K.1
Ziebuhr, J.2
Wadhwani, P.3
Mesters, J.R.4
Hilgenfeld, R.5
-
55
-
-
0035953310
-
Structure-based approach for the discovery of bis-benzamidines as novel inhibitors of matriptase
-
DOI 10.1021/jm000395x
-
Enyedy, I. J.; Lee, S.-L.; Kuo, A. H.; Dickson, R. B.; Lin, C.-Y.; Wang, S. Structure-Based Approach for the Discovery of Bis-benzamidines as Novel Inhibitors of Matriptase J. Med. Chem. 2001, 44 (9) 1349-1355 (Pubitemid 32852110)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.9
, pp. 1349-1355
-
-
Enyedy, I.J.1
Lee, S.-L.2
Kuo, A.H.3
Dickson, R.B.4
Lin, C.-Y.5
Wang, S.6
-
56
-
-
0035818885
-
Discovery of small-molecule inhibitors of Bcl-2 through structure-based computer screening
-
DOI 10.1021/jm010016f
-
Enyedy, I. J.; Ling, Y.; Nacro, K.; Tomita, Y.; Wu, X.; Cao, Y.; Guo, R.; Li, B.; Zhu, X.; Huang, Y.; Long, Y.-Q.; Roller, P. P.; Yang, D.; Wang, S. Discovery of Small-Molecule Inhibitors of Bcl-2 through Structure-Based Computer Screening J. Med. Chem. 2001, 44 (25) 4313-4324 (Pubitemid 33131658)
-
(2001)
Journal of Medicinal Chemistry
, vol.44
, Issue.25
, pp. 4313-4324
-
-
Enyedy, I.J.1
Ling, Y.2
Nacro, K.3
Tomita, Y.4
Wu, X.5
Cao, Y.6
Guo, R.7
Li, B.8
Zhu, X.9
Huang, Y.10
Long, Y.-Q.11
Roller, P.P.12
Yang, D.13
Wang, S.14
-
57
-
-
16044363907
-
Structure-based design of parasitic protease inhibitors
-
DOI 10.1016/0968-0896(96)00136-8
-
Li, R.; Chen, X.; Gong, B.; Selzer, P. M.; Li, Z.; Davidson, E.; Kurzban, G.; Miller, R. E.; Nuzum, E. O.; McKerrow, J. H.; Fletterick, R. J.; Gillmor, S. A.; Craik, C. S.; Kuntz, I. D.; Cohen, F. E.; Kenyon, G. L. Structure-based design of parasitic protease inhibitors Bioorg. Med. Chem. 1996, 4 (9) 1421-1427 (Pubitemid 26319993)
-
(1996)
Bioorganic and Medicinal Chemistry
, vol.4
, Issue.9
, pp. 1421-1427
-
-
Li, R.1
Chen, X.2
Gong, B.3
Selzer, P.M.4
Li, Z.5
Davidson, E.6
Kurzban, G.7
Miller, R.E.8
Nuzum, E.O.9
McKerrow, J.H.10
Fletterick, R.J.11
Gillmor, S.A.12
Craik, C.S.13
Kuntz, I.D.14
Cohen, F.E.15
Kenyon, G.L.16
-
58
-
-
0036138684
-
Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica
-
DOI 10.1016/S0166-6851(01)00387-5, PII S0166685101003875
-
Que, X.; Brinen, L. S.; Perkins, P.; Herdman, S.; Hirata, K.; Torian, B. E.; Rubin, H.; McKerrow, J. H.; Reed, S. L. Cysteine proteinases from distinct cellular compartments are recruited to phagocytic vesicles by Entamoeba histolytica Mol. Biochem. Parasitol. 2002, 119 (1) 23-32 (Pubitemid 34038022)
-
(2002)
Molecular and Biochemical Parasitology
, vol.119
, Issue.1
, pp. 23-32
-
-
Que, X.1
Brinen, L.S.2
Perkins, P.3
Herdman, S.4
Hirata, K.5
Torian, B.E.6
Rubin, H.7
McKerrow, J.H.8
Reed, S.L.9
-
59
-
-
3242795819
-
"Teaching old drugs to kill new bugs": Structure-based discovery of anti-SARS drugs
-
DOI 10.1016/j.bbrc.2004.06.155, PII S0006291X04014433
-
Rajnarayanan, R. V.; Dakshanamurthy, S.; Pattabiraman, N. "Teaching old drugs to kill new bugs": Structure-based discovery of anti-SARS drugs Biochem. Biophys. Res. Commun. 2004, 321 (2) 370-378 (Pubitemid 39055756)
-
(2004)
Biochemical and Biophysical Research Communications
, vol.321
, Issue.2
, pp. 370-378
-
-
Rajnarayanan, R.V.1
Dakshanamurthy, S.2
Pattabiraman, N.3
-
60
-
-
0031282334
-
Leishmania major: Molecular modeling of cysteine protease and prediction of new nonpeptide inhibitors
-
DOI 10.1006/expr.1997.4220
-
Selzer, P. M.; Chen, X.; Chan, V. J.; Cheng, M.; Kenyon, G. L.; Kuntz, I. D.; Sakanari, J. A.; Cohen, F. E.; McKerrow, J. H. Leishmania major: Molecular Modeling of Cysteine Proteases and Prediction of New Nonpeptide Inhibitors Exp. Parasitol. 1997, 87 (3) 212-221 (Pubitemid 27494324)
-
(1997)
Experimental Parasitology
, vol.87
, Issue.3
, pp. 212-221
-
-
Selzer, P.M.1
Chen, X.2
Chan, V.J.3
Cheng, M.4
Kenyon, G.L.5
Kuntz, I.D.6
Sakanari, J.A.7
Cohen, F.E.8
McKerrow, J.H.9
-
61
-
-
0035329232
-
Novel inhibitors of Trypanosoma cruzi dihydrofolate reductase
-
DOI 10.1016/S0223-5234(01)01235-1, PII S0223523401012351
-
Zuccotto, F.; Zvelebil, M.; Brun, R.; Chowdhury, S. F.; Di Lucrezia, R.; Leal, I.; Maes, L.; Ruiz-Perez, L. M.; Gonzalez Pacanowska, D.; Gilbert, I. H. Novel inhibitors of Trypanosoma cruzi dihydrofolate reductase Eur. J. Med. Chem. 2001, 36 (5) 395-405 (Pubitemid 32635212)
-
(2001)
European Journal of Medicinal Chemistry
, vol.36
, Issue.5
, pp. 395-405
-
-
Zuccotto, F.1
Zvelebil, M.2
Brun, R.3
Chowdhury, S.F.4
Di Lucrezia, R.5
Leal, I.6
Maes, L.7
Ruiz-Perez, L.M.8
Gonzalez Pacanowska, D.9
Gilbert, I.H.10
-
62
-
-
33846041078
-
The universal protein resource (UniProt)
-
Consortium, T. U. The universal protein resource (UniProt) Nucleic Acids Res. 2007, 35, D193-D197
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Consortium, T.U.1
-
63
-
-
0033954256
-
The Protein Data Bank
-
Berman, H. M.; Westbrook, J.; Feng, Z.; Gilliland, G.; Bhat, T. N.; Weissig, H.; Shindyalov, I. N.; Bourne, P. E. The Protein Data Bank Nucleic Acids Res. 2000, 28 (1) 235-242 (Pubitemid 30047768)
-
(2000)
Nucleic Acids Research
, vol.28
, Issue.1
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
64
-
-
80053298828
-
-
Discovery Studio Modeling Environment, 2.5.1; Accelrys Software Inc. San Diego 2010
-
Discovery Studio Modeling Environment, 2.5.1; Accelrys Software Inc.: San Diego, 2010.
-
-
-
-
66
-
-
41149175461
-
Binding of serotonin to the human serotonin transporter. Molecular modeling and experimental validation
-
DOI 10.1021/ja076403h
-
Celik, L.; Sinning, S.; Severinsen, K.; Hansen, C. G.; Moller, M. S.; Bols, M.; Wiborg, O.; Schiott, B. Binding of Serotonin to the Human Serotonin Transporter. Molecular Modeling and Experimental Validation J. Am. Chem. Soc. 2008, 130 (12) 3853-3865 (Pubitemid 351429851)
-
(2008)
Journal of the American Chemical Society
, vol.130
, Issue.12
, pp. 3853-3865
-
-
Celik, L.1
Sinning, S.2
Severinsen, K.3
Hansen, C.G.4
Moller, M.S.5
Bols, M.6
Wiborg, O.7
Schiott, B.8
-
67
-
-
33751194447
-
A Comprehensive Structure-Based Alignment of Prokaryotic and Eukaryotic Neurotransmitter/Na Symporters (NSS) Aids in the Use of the LeuT Structure to Probe NSS Structure and Function
-
Beuming, T.; Shi, L.; Javitch, J. A.; Weinstein, H. A Comprehensive Structure-Based Alignment of Prokaryotic and Eukaryotic Neurotransmitter/Na Symporters (NSS) Aids in the Use of the LeuT Structure to Probe NSS Structure and Function Mol. Pharmacol. 2006, 70 (5) 1630-1642
-
(2006)
Mol. Pharmacol.
, vol.70
, Issue.5
, pp. 1630-1642
-
-
Beuming, T.1
Shi, L.2
Javitch, J.A.3
Weinstein, H.4
-
68
-
-
80053323952
-
-
Molecular Operating Environment (MOE); Chemical Computing Group Inc. S. S. W. Suite #910, Montreal, QC, Canada, H3A 2R7
-
Molecular Operating Environment (MOE); Chemical Computing Group Inc., S. S. W., Suite #910, Montreal, QC, Canada, H3A 2R7.
-
-
-
-
69
-
-
0242443693
-
Force fields for protein simulations
-
DOI 10.1016/S0065-3233(03)66002-X
-
Ponder, J. W.; Case, D. A. Force fields for protein simulations Adv. Protein Chem. 2003, 66, 27-85 (Pubitemid 37392314)
-
(2003)
Advances in Protein Chemistry
, vol.66
, pp. 27-85
-
-
Ponder, J.W.1
Case, D.A.2
-
70
-
-
0001398008
-
How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
-
Wang, J.; Cieplak, P.; Kollman, P. A. How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? J. Comput. Chem. 2000, 21 (12) 1049-1074
-
(2000)
J. Comput. Chem.
, vol.21
, Issue.12
, pp. 1049-1074
-
-
Wang, J.1
Cieplak, P.2
Kollman, P.A.3
-
71
-
-
0001752768
-
The Cambridge Structural Database: A quarter of a million crystal structures and rising
-
The Cambridge Structural Database: a quarter of a million crystal structures and rising
-
The Cambridge Structural Database: a quarter of a million crystal structures and rising, Frank, H. The Cambridge Structural Database: a quarter of a million crystal structures and rising Acta Crystallogr., Sect. B: Struct. Sci. 2002, B58 (3, No. 1) 380-388
-
(2002)
Acta Crystallogr., Sect. B: Struct. Sci.
, vol.58
, Issue.1-3
, pp. 380-388
-
-
Frank, H.1
-
72
-
-
80053321778
-
The United Kingdom Chemical Database Service: CDS
-
McMeeking, B.; Fletcher, D. The United Kingdom Chemical Database Service: CDS Cheminf. Dev. 2004, 37-67
-
(2004)
Cheminf. Dev.
, pp. 37-67
-
-
McMeeking, B.1
Fletcher, D.2
-
73
-
-
0037571112
-
Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
-
Halgren, T. A. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94 J. Comput. Chem. 1996, 17 (5 & 6) 490-519 (Pubitemid 126567067)
-
(1996)
Journal of Computational Chemistry
, vol.17
, Issue.5-6
, pp. 490-519
-
-
Halgren, T.A.1
-
75
-
-
0000945902
-
Maple, Forcefields: A general discussion
-
Maple, Forcefields: A general discussion. Encyclopedia of computational chemistry; 1998; Vol. 2, pp 1015-1024.
-
(1998)
Encyclopedia of Computational Chemistry
, vol.2
, pp. 1015-1024
-
-
-
77
-
-
0035289779
-
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
-
DOI 10.1016/S0169-409X(00)00129-0, PII S0169409X00001290
-
Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 2001, 46 (1-3) 3-26 (Pubitemid 33653411)
-
(2000)
Advanced Drug Delivery Reviews
, vol.46
, Issue.1-3
, pp. 3-26
-
-
Lipinski, C.A.1
Lombardo, F.2
Dominy, B.W.3
Feeney, P.J.4
-
78
-
-
0015861774
-
Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50% inhibition (I50) of an enzymatic reaction
-
Cheng, Y.; Prusoff, W. H. Relationship between the inhibition constant (KI) and the concentration of inhibitor which causes 50% inhibition (I50) of an enzymatic reaction Biochem. Pharmacol. 1973, 22 (23) 3099-3108
-
(1973)
Biochem. Pharmacol.
, vol.22
, Issue.23
, pp. 3099-3108
-
-
Cheng, Y.1
Prusoff, W.H.2
-
79
-
-
0033625531
-
T(E)Xshade: Shading and labeling of multiple sequence alignments using L(A)T(E)X2ε
-
Beitz, E. TEXshade: Shading and labeling of multiple sequence alignments using LATEX2 epsilon Bioinformatics 2000, 16 (2) 135-139 (Pubitemid 30248590)
-
(2000)
Bioinformatics
, vol.16
, Issue.2
, pp. 135-139
-
-
Beitz, E.1
|