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Compile Data Set for Download or QSAR

Found 820 hits with Last Name = 'ray' and Initial = 'ja'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4696
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C34H47N3O11S/c1-34(2,14-7-8-15-35-32(39)43-3)21-37(49(41,42)24-11-12-28-29(18-24)47-22-46-28)19-27(38)26(17-23-9-5-4-6-10-23)36-33(40)48-30-20-45-31-25(30)13-16-44-31/h4-6,9-12,18,25-27,30-31,38H,7-8,13-17,19-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26-,27+,30-,31+/s2
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0.0000140 -80.4n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4699
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CNC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C33H46N4O10S/c1-33(2,13-7-14-35-31(39)34-3)20-37(48(41,42)23-10-11-27-28(17-23)46-21-45-27)18-26(38)25(16-22-8-5-4-6-9-22)36-32(40)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,38H,7,12-16,18-21H2,1-3H3,(H,36,40)(H2,34,35,39)/t24-,25-,26+,29-,30+/s2
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0.0000480 -77.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4698
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C33H45N3O10S/c1-22(37)34-14-7-13-33(2,3)20-36(47(40,41)24-10-11-28-29(17-24)45-21-44-28)18-27(38)26(16-23-8-5-4-6-9-23)35-32(39)46-30-19-43-31-25(30)12-15-42-31/h4-6,8-11,17,25-27,30-31,38H,7,12-16,18-21H2,1-3H3,(H,34,37)(H,35,39)/t25-,26-,27+,30-,31+/s2
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0.0000540 -77.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4700
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCNS(C)(=O)=O)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C32H45N3O11S2/c1-32(2,13-7-14-33-47(3,38)39)20-35(48(40,41)23-10-11-27-28(17-23)45-21-44-27)18-26(36)25(16-22-8-5-4-6-9-22)34-31(37)46-29-19-43-30-24(29)12-15-42-30/h4-6,8-11,17,24-26,29-30,33,36H,7,12-16,18-21H2,1-3H3,(H,34,37)/t24-,25-,26+,29-,30+/s2
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0.0000580 -76.8n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4691
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES CC(C)(CCCN)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C31H43N3O9S/c1-31(2,12-6-13-32)19-34(44(37,38)22-9-10-26-27(16-22)42-20-41-26)17-25(35)24(15-21-7-4-3-5-8-21)33-30(36)43-28-18-40-29-23(28)11-14-39-29/h3-5,7-10,16,23-25,28-29,35H,6,11-15,17-20,32H2,1-2H3,(H,33,36)/t23-,24-,25+,28-,29+/s2
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0.0000610 -76.7n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4697
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C35H49N3O11S/c1-35(2,15-8-5-9-16-36-33(40)44-3)22-38(50(42,43)25-12-13-29-30(19-25)48-23-47-29)20-28(39)27(18-24-10-6-4-7-11-24)37-34(41)49-31-21-46-32-26(31)14-17-45-32/h4,6-7,10-13,19,26-28,31-32,39H,5,8-9,14-18,20-23H2,1-3H3,(H,36,40)(H,37,41)/t26-,27-,28+,31-,32+/s2
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0.000120 -75.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4695
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C32H43N3O11S/c1-32(2,12-13-33-30(37)41-3)19-35(47(39,40)22-9-10-26-27(16-22)45-20-44-26)17-25(36)24(15-21-7-5-4-6-8-21)34-31(38)46-28-18-43-29-23(28)11-14-42-29/h4-10,16,23-25,28-29,36H,11-15,17-20H2,1-3H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/s2
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0.000160 -74.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4693
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1cccc(N)c1
Show InChI InChI=1/C32H46N4O9S/c1-32(2,14-8-15-34-30(38)42-3)21-36(46(40,41)24-12-7-11-23(33)18-24)19-27(37)26(17-22-9-5-4-6-10-22)35-31(39)45-28-20-44-29-25(28)13-16-43-29/h4-7,9-12,18,25-29,37H,8,13-17,19-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/s2
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0.000210 -73.6n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4692
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1
Show InChI InChI=1/C32H46N4O9S/c1-32(2,15-7-16-34-30(38)42-3)21-36(46(40,41)24-12-10-23(33)11-13-24)19-27(37)26(18-22-8-5-4-6-9-22)35-31(39)45-28-20-44-29-25(28)14-17-43-29/h4-6,8-13,25-29,37H,7,14-21,33H2,1-3H3,(H,34,38)(H,35,39)/t25-,26-,27+,28-,29+/s2
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0.000260 -73.0n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM4694
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES COC(=O)NCCCC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1/C33H45N3O11S/c1-33(2,13-7-14-34-31(38)42-3)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-5-4-6-9-22)35-32(39)47-29-19-44-30-24(29)12-15-43-30/h4-6,8-11,17,24-26,29-30,37H,7,12-16,18-21H2,1-3H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/s2
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0.000520 -71.3n/an/an/an/an/a5.530



GlaxoSmithKline



Assay Description
The method was a competitive displacement assay used to determine binding affinities of other inhibitors relative to that of GW0385. The inhibitor of...


Bioorg Med Chem Lett 14: 959-63 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.008
BindingDB Entry DOI: 10.7270/Q21V5C57
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35226
PNG
((S,S)-reboxetine | Reboxetine | Vestra)
Show SMILES CCOc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/s2
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PubMed
0.300 -56.5n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50368883
PNG
(CHEMBL1159458)
Show SMILES COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O
Show InChI InChI=1/C36H52O15/c1-29(2)34(7,44)31(4,43)27(42)33(6,50-29)51-32(5)28(49-30(3,18-37)35(8,45)36(32,9)46)48-20-16-23(40)26(24(41)17-20)21(38)13-11-19-12-14-25(47-10)22(39)15-19/h12,14-17,27-28,37,39-46H,11,13,18H2,1-10H3/t27-,28-,30-,31+,32+,33+,34+,35-,36-/s2
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0.400n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35255
PNG
(2-Chlor-11-(2-dimethylaminoaethoxy)-dibenzo(b,f)-t...)
Show SMILES CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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0.600 -54.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039276
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-nonanoyl-1,2,3,3a,...)
Show SMILES CCCCCCCCC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H43NO2/c1-4-5-6-7-8-9-10-24(30)23-12-11-21-20-18-28-25-17-19(29)13-15-27(25,3)22(20)14-16-26(21,23)2/h20-23H,4-18H2,1-3H3/t20?,21?,22?,23-,26+,27-/m1/s1
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1n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039277
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC45CC6CC(CC(C6)C4)C5)C3CN=C12
Show InChI InChI=1S/C30H44N2O2/c1-17-25(33)7-9-29(3)23-6-8-28(2)22(21(23)16-31-26(17)29)4-5-24(28)27(34)32-30-13-18-10-19(14-30)12-20(11-18)15-30/h17-24H,4-16H2,1-3H3,(H,32,34)/t17?,18?,19?,20?,21?,22?,23?,24-,28+,29-,30?/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells


J Med Chem 54: 6824-31 (2011)


Article DOI: 10.1021/jm200733r
BindingDB Entry DOI: 10.7270/Q2XD1227
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35256
PNG
((S)-mianserin | Lerivon | MIANSERIN | MIANSERIN (+...)
Show SMILES CN1CCN2[C@H](C1)c1ccccc1Cc1ccccc21
Show InChI InChI=1/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3/t18-/s2
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3n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039315
PNG
((1S,9aR,11aS)-5,9a,11a-Trimethyl-1-(3-methyl-butyr...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN(C)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H37NO2/c1-15(2)12-21(27)20-7-6-18-17-14-25(5)22-13-16(26)8-10-24(22,4)19(17)9-11-23(18,20)3/h13,15,17-20H,6-12,14H2,1-5H3/t17?,18?,19?,20-,23+,24-/m1/s1
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3.10n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039273
PNG
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-1-(3-methyl-...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H34BrNO2/c1-13(2)11-19(27)17-6-5-15-14-12-25-21-20(24)18(26)8-10-23(21,4)16(14)7-9-22(15,17)3/h13-17,20H,5-12H2,1-4H3/t14?,15?,16?,17-,20?,22+,23-/m1/s1
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3.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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3.40n/an/an/an/an/an/an/an/a



Pfizer Global Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells


J Med Chem 53: 4511-21 (2010)


Article DOI: 10.1021/jm100053t
BindingDB Entry DOI: 10.7270/Q2PC32JR
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039316
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC(c4ccccc4)c4ccccc4)C3CN=C12
Show InChI InChI=1S/C33H40N2O2/c1-21-28(36)17-19-33(3)26-16-18-32(2)25(24(26)20-34-30(21)33)14-15-27(32)31(37)35-29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-27,29H,14-20H2,1-3H3,(H,35,37)/t21?,24?,25?,26?,27-,32+,33-/m1/s1
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3.60n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039299
PNG
((1S,9aR,11aS)-1-(2-Cyclohexyl-acetyl)-9a,11a-dimet...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)CC1CCCCC1
Show InChI InChI=1S/C26H39NO2/c1-25-13-11-21-19(16-27-24-15-18(28)10-12-26(21,24)2)20(25)8-9-22(25)23(29)14-17-6-4-3-5-7-17/h17,19-22H,3-16H2,1-2H3/t19?,20?,21?,22-,25+,26-/m1/s1
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4n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35254
PNG
(2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3...)
Show SMILES CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12
Show InChI InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
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4n/an/an/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039324
PNG
((1S,9aR,11aS)-6-Bromo-9a,11a-dimethyl-7-oxo-2,3,3a...)
Show SMILES C[C@]12CCC3C(CN=C4C(Br)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H41BrN2O2/c1-27-7-5-21-19(15-31-25-24(30)23(33)6-8-28(21,25)2)20(27)3-4-22(27)26(34)32-29-12-16-9-17(13-29)11-18(10-16)14-29/h16-22,24H,3-15H2,1-2H3,(H,32,34)/t16?,17?,18?,19?,20?,21?,22-,24?,27+,28-,29?/m1/s1
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4.5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039320
PNG
((4aR,6aS,7S)-1,4a,6a-Trimethyl-2-oxo-hexadecahydro...)
Show SMILES CCN(CC)C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16?,17?,18?,19-,20?,23+,24-/m1/s1
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5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM22417
PNG
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)
Show SMILES CNCCC(Oc1ccccc1OC)c1ccccc1
Show InChI InChI=1/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3
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6 -48.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039312
PNG
((1S,9aR,11aS)-5,6,9a,11a-Tetramethyl-7-oxo-2,3,3a,...)
Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C(C)=C12
Show InChI InChI=1S/C31H46N2O2/c1-18-26(34)8-10-30(3)24-7-9-29(2)23(22(24)17-33(4)27(18)30)5-6-25(29)28(35)32-31-14-19-11-20(15-31)13-21(12-19)16-31/h19-25H,5-17H2,1-4H3,(H,32,35)/t19?,20?,21?,22?,23?,24?,25-,29+,30-,31?/m1/s1
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6.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039288
PNG
((1S,9aR,11aS)-5,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CN1CC2C3CC[C@H](C(=O)NC(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C33H40N2O2/c1-32-19-17-27-25(21-35(3)29-20-24(36)16-18-33(27,29)2)26(32)14-15-28(32)31(37)34-30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,20,25-28,30H,14-19,21H2,1-3H3,(H,34,37)/t25?,26?,27?,28-,32+,33-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039286
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CNC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
Show InChI InChI=1S/C29H41NO3/c1-28-8-6-23-21(15-30-25-14-20(31)5-7-29(23,25)2)22(28)3-4-24(28)27(32)33-26-18-10-16-9-17(12-18)13-19(26)11-16/h14,16-19,21-24,26,30H,3-13,15H2,1-2H3/t16-,17+,18-,19+,21-,22-,23-,24+,26?,28-,29+/m0/s1
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6.90n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039268
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H42N2O2/c1-36-23-21-32-30(25-39-34-24-29(41)20-22-37(32,34)2)31(36)18-19-33(36)35(42)40-38(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,30-33H,18-25H2,1-2H3,(H,40,42)/t30?,31?,32?,33-,36+,37-/m1/s1
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8.20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039321
PNG
((1S,9aR,11aS)-5,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C30H44N2O2/c1-28-9-7-24-22(17-32(3)26-13-21(33)6-8-29(24,26)2)23(28)4-5-25(28)27(34)31-30-14-18-10-19(15-30)12-20(11-18)16-30/h13,18-20,22-25H,4-12,14-17H2,1-3H3,(H,31,34)/t18?,19?,20?,22?,23?,24?,25-,28+,29-,30?/m1/s1
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8.5n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039256
PNG
((1S,9aR,11aS)-6-Bromo-5,9a,11a-trimethyl-7-oxo-2,3...)
Show SMILES CN1CC2C3CC[C@H](C(=O)NC45CC6CC(CC(C6)C4)C5)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C(Br)=C12
Show InChI InChI=1S/C30H43BrN2O2/c1-28-8-6-22-20(16-33(3)26-25(31)24(34)7-9-29(22,26)2)21(28)4-5-23(28)27(35)32-30-13-17-10-18(14-30)12-19(11-17)15-30/h17-23H,4-16H2,1-3H3,(H,32,35)/t17?,18?,19?,20?,21?,22?,23-,28+,29-,30?/m1/s1
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8.60n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039257
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(3-methyl-butyryl)...)
Show SMILES CC(C)CC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C23H35NO2/c1-14(2)11-20(26)19-6-5-17-16-13-24-21-12-15(25)7-9-23(21,4)18(16)8-10-22(17,19)3/h14,16-19H,5-13H2,1-4H3/t16?,17?,18?,19-,22+,23-/m1/s1
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9n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35230
PNG
(indole, 14)
Show SMILES CNC[C@@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc12
Show InChI InChI=1/C19H22N2O/c1-14-13-21(17-11-7-6-10-16(14)17)19(18(22)12-20-2)15-8-4-3-5-9-15/h3-11,13,18-20,22H,12H2,1-2H3/t18-,19+/s2
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9 -47.8n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039314
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C29H42N2O2/c1-27-8-6-23-21(16-30-25-12-20(32)5-7-28(23,25)2)22(27)3-4-24(27)26(33)31-29-13-17-9-18(14-29)11-19(10-17)15-29/h17-19,21-24H,3-16H2,1-2H3,(H,31,33)/t17?,18?,19?,21?,22?,23?,24-,27+,28-,29?/m1/s1
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11n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35228
PNG
(CHEMBL21731 | Dibencycladine | Ludiomil | maprotil...)
Show SMILES CNCCCC12CCC(c3ccccc13)c1ccccc21
Show InChI InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3
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12 -47.0n/an/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039318
PNG
((1S,9aR,11aS)-1-Butyryl-9a,11a-dimethyl-1,2,3,3a,3...)
Show SMILES CCCC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C22H33NO2/c1-4-5-19(25)18-7-6-16-15-13-23-20-12-14(24)8-10-22(20,3)17(15)9-11-21(16,18)2/h15-18H,4-13H2,1-3H3/t15?,16?,17?,18-,21+,22-/m1/s1
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12n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039304
PNG
((1S,9aR,11aS)-6,9a,11a-Trimethyl-7-oxo-2,3,3a,3b,4...)
Show SMILES CC1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)NC(C)(C)C)C3CN=C12
Show InChI InChI=1S/C24H38N2O2/c1-14-19(27)10-12-24(6)17-9-11-23(5)16(15(17)13-25-20(14)24)7-8-18(23)21(28)26-22(2,3)4/h14-18H,7-13H2,1-6H3,(H,26,28)/t14?,15?,16?,17?,18-,23+,24-/m1/s1
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12n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35252
PNG
(3-(phenylsulfonyl)-1H-indole, 33b)
Show SMILES CC(C)NCCCc1cccc2[nH]cc(c12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H24N2O2S/c1-15(2)21-13-7-9-16-8-6-12-18-20(16)19(14-22-18)25(23,24)17-10-4-3-5-11-17/h3-6,8,10-12,14-15,21-22H,7,9,13H2,1-2H3
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13 -46.8 12n/an/an/an/a7.437



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] nisoxetine binding to MDCK-Net6 cells, stably transfected with the human norepinephrine transporter (...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039295
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NN(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,24-27H,13-20H2,1-2H3,(H,33,36)/t24?,25?,26?,27-,30+,31-/m1/s1
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14n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243500
PNG
((-)-1-[(1S)-1-(3-Chlorophenyl)-2-(4-methylpiperazi...)
Show SMILES CN1CCN(C[C@H](c2cccc(Cl)c2)C2(O)CCCCC2)CC1
Show InChI InChI=1/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5-7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3/t18-/s2
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14n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039311
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(naphthalene-1-car...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)c1cccc2ccccc12
Show InChI InChI=1S/C29H33NO2/c1-28-15-13-24-22(17-30-26-16-19(31)12-14-29(24,26)2)23(28)10-11-25(28)27(32)21-9-5-7-18-6-3-4-8-20(18)21/h3-9,22-25H,10-17H2,1-2H3/t22?,23?,24?,25-,28+,29-/m1/s1
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15n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243503
PNG
((+)-1-[(1S)-1-(3-Chlorophenyl)-2-piperazin-1-yleth...)
Show SMILES OC1(CCCCC1)[C@H](CN1CCNCC1)c1cccc(Cl)c1
Show InChI InChI=1/C18H27ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4-6,13,17,20,22H,1-3,7-12,14H2/t17-/s2
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17n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50243501
PNG
(1-[1-(3-Chlorophenyl)-2-piperazin-1-ylethyl]cycloh...)
Show SMILES OC1(CCCCC1)C(CN1CCNCC1)c1cccc(Cl)c1
Show InChI InChI=1/C18H27ClN2O/c19-16-6-4-5-15(13-16)17(14-21-11-9-20-10-12-21)18(22)7-2-1-3-8-18/h4-6,13,17,20,22H,1-3,7-12,14H2
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18n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human norepinephrine transporter expressed in MDCK-Net6 cells


J Med Chem 51: 4038-49 (2008)


Article DOI: 10.1021/jm8002262
BindingDB Entry DOI: 10.7270/Q2TB16PB
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM35245
PNG
(3-(phenylsulfonyl)-1H-indole, 18g)
Show SMILES O=S(=O)(c1c[nH]c2cccc(CCNC3CCCC3)c12)c1ccccc1
Show InChI InChI=1S/C21H24N2O2S/c24-26(25,18-10-2-1-3-11-18)20-15-23-19-12-6-7-16(21(19)20)13-14-22-17-8-4-5-9-17/h1-3,6-7,10-12,15,17,22-23H,4-5,8-9,13-14H2
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19n/a 31n/an/an/an/an/an/a



Wyeth Research



Assay Description
Compounds were evaluated the inhibition of [3H] ketanserin binding to membranes from CHO cells, stably transfected with the human 5-HT2A receptor. Da...


Bioorg Med Chem 17: 7802-15 (2009)


Article DOI: 10.1016/j.bmc.2009.09.023
BindingDB Entry DOI: 10.7270/Q26Q1VK2
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039302
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1
Show InChI InChI=1S/C32H50N2O2/c1-31-18-16-26-24(20-33-28-19-23(35)15-17-32(26,28)2)25(31)13-14-27(31)30(36)34-29(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h21-22,24-27,29H,3-20H2,1-2H3,(H,34,36)/t24?,25?,26?,27-,31+,32-/m1/s1
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20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039294
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C32H36F2N2O2/c1-31-16-14-26-24(18-35-28-17-23(37)13-15-32(26,28)2)25(31)11-12-27(31)30(38)36-29(19-3-7-21(33)8-4-19)20-5-9-22(34)10-6-20/h3-10,24-27,29H,11-18H2,1-2H3,(H,36,38)/t24?,25?,26?,27-,31+,32-/m1/s1
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20n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
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