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PubMed code 9135028

Compile data set for download or QSAR
Found 114 hits of Enzyme Inhibition Constant Data   
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
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057500
PNG
((1S,9aR,11aS)-6-Chloro-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES C[C@]12CCC3C(CN=C4C(Cl)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29ClF6N2O2/c1-24-9-7-16-14(12-35-22-21(28)20(37)8-10-25(16,22)2)15(24)5-6-18(24)23(38)36-19-11-13(26(29,30)31)3-4-17(19)27(32,33)34/h3-4,11,14-16,18,21H,5-10,12H2,1-2H3,(H,36,38)/t14?,15?,16?,18-,21?,24+,25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057484
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)Nc4cc(ccc4C(F)(F)F)C(F)(F)F)C3CN=C12
Show InChI InChI=1S/C28H32F6N2O2/c1-14-22(37)9-11-26(3)18-8-10-25(2)17(16(18)13-35-23(14)26)6-7-20(25)24(38)36-21-12-15(27(29,30)31)4-5-19(21)28(32,33)34/h4-5,12,14,16-18,20H,6-11,13H2,1-3H3,(H,36,38)/t14?,16?,17?,18?,20-,25+,26-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031889
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)N(C4CCCC4)c4ccc(Cl)cc4)C3CN=C12
Show InChI InChI=1S/C31H41ClN2O2/c1-19-27(35)15-17-31(3)25-14-16-30(2)24(23(25)18-33-28(19)31)12-13-26(30)29(36)34(21-6-4-5-7-21)22-10-8-20(32)9-11-22/h8-11,19,21,23-26H,4-7,12-18H2,1-3H3/t19?,23?,24?,25?,26-,30+,31-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031897
PNG
((1S,9aR,11aS)-6-Chloro-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES C[C@]12CCC3C(CN=C4C(Cl)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N(C1CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H38Cl2N2O2/c1-29-15-13-23-21(17-33-27-26(32)25(35)14-16-30(23,27)2)22(29)11-12-24(29)28(36)34(19-5-3-4-6-19)20-9-7-18(31)8-10-20/h7-10,19,21-24,26H,3-6,11-17H2,1-2H3/t21?,22?,23?,24-,26?,29+,30-/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
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



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50031880
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CN=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc(c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-15-21(31(4,5)6)17-22(16-20)35-29(37)27-10-9-25-24-19-34-28-18-23(36)11-13-33(28,8)26(24)12-14-32(25,27)7/h15-17,24-27H,9-14,18-19H2,1-8H3,(H,35,37)/t24?,25?,26?,27-,32+,33-/m1/s1
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7.80n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50368782
PNG
(Bexlosteride | CHEMBL24955 | LY-191704)
Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity on rat 5-alpha reductase-1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031880
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1cc(NC(=O)[C@H]2CCC3C4CN=C5CC(=O)CC[C@]5(C)C4CC[C@]23C)cc(c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-15-21(31(4,5)6)17-22(16-20)35-29(37)27-10-9-25-24-19-34-28-18-23(36)11-13-33(28,8)26(24)12-14-32(25,27)7/h15-17,24-27H,9-14,18-19H2,1-8H3,(H,35,37)/t24?,25?,26?,27-,32+,33-/m1/s1
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8n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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8.80n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057467
PNG
(4-[4-(4-Methyl-benzoyl)-benzoyl]-benzoic acid | CH...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C22H16O4/c1-14-2-4-15(5-3-14)20(23)16-6-8-17(9-7-16)21(24)18-10-12-19(13-11-18)22(25)26/h2-13H,1H3,(H,25,26)
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10n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50031892
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)Nc1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-24-13-11-20-18(15-26-22-14-17(28)10-12-25(20,22)2)19(24)8-9-21(24)23(29)27-16-6-4-3-5-7-16/h3-7,18-21H,8-15H2,1-2H3,(H,27,29)/t18?,19?,20?,21-,24+,25-/m1/s1
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10n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50039266
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES COC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C20H29NO3/c1-19-9-7-15-13(14(19)4-5-16(19)18(23)24-3)11-21-17-10-12(22)6-8-20(15,17)2/h13-16H,4-11H2,1-3H3/t13?,14?,15?,16-,19+,20-/m1/s1
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12n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50057484
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)Nc4cc(ccc4C(F)(F)F)C(F)(F)F)C3CN=C12
Show InChI InChI=1S/C28H32F6N2O2/c1-14-22(37)9-11-26(3)18-8-10-25(2)17(16(18)13-35-23(14)26)6-7-20(25)24(38)36-21-12-15(27(29,30)31)4-5-19(21)28(32,33)34/h4-5,12,14,16-18,20H,6-11,13H2,1-3H3,(H,36,38)/t14?,16?,17?,18?,20-,25+,26-/m1/s1
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19n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039259
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(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H36Cl2N2O2/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



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039298
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/C32H38N2O2/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/h3-12,24-27,29H,13-20H2,1-2H3,(H,34,36)/t24?,25?,26?,27-,31+,32-/m1/s1
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30n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057498
PNG
(5-Benzyloxy-1H-indole-2-carboxylic acid | CHEMBL24...)
Show SMILES OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
Show InChI InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
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40n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50057471
PNG
(CHEMBL25537 | N-[3-(4,4-Diphenyl-piperidin-1-yl)-p...)
Show SMILES CC(=O)CC(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C24H30N2O2/c1-20(27)19-23(28)25-15-8-16-26-17-13-24(14-18-26,21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12H,8,13-19H2,1H3,(H,25,28)
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100n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on human Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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150n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50039298
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/C32H38N2O2/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/h3-12,24-27,29H,13-20H2,1-2H3,(H,34,36)/t24?,25?,26?,27-,31+,32-/m1/s1
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150n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039266
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES COC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C20H29NO3/c1-19-9-7-15-13(14(19)4-5-16(19)18(23)24-3)11-21-17-10-12(22)6-8-20(15,17)2/h13-16H,4-11H2,1-3H3/t13?,14?,15?,16-,19+,20-/m1/s1
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150n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50031889
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)N(C4CCCC4)c4ccc(Cl)cc4)C3CN=C12
Show InChI InChI=1S/C31H41ClN2O2/c1-19-27(35)15-17-31(3)25-14-16-30(2)24(23(25)18-33-28(19)31)12-13-26(30)29(36)34(21-6-4-5-7-21)22-10-8-20(32)9-11-22/h8-11,19,21,23-26H,4-7,12-18H2,1-3H3/t19?,23?,24?,25?,26-,30+,31-/m1/s1
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160n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
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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180n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50057500
PNG
((1S,9aR,11aS)-6-Chloro-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES C[C@]12CCC3C(CN=C4C(Cl)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H29ClF6N2O2/c1-24-9-7-16-14(12-35-22-21(28)20(37)8-10-25(16,22)2)15(24)5-6-18(24)23(38)36-19-11-13(26(29,30)31)3-4-17(19)27(32,33)34/h3-4,11,14-16,18,21H,5-10,12H2,1-2H3,(H,36,38)/t14?,15?,16?,18-,21?,24+,25-/m1/s1
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190n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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190n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031892
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)Nc1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-24-13-11-20-18(15-26-22-14-17(28)10-12-25(20,22)2)19(24)8-9-21(24)23(29)27-16-6-4-3-5-7-16/h3-7,18-21H,8-15H2,1-2H3,(H,27,29)/t18?,19?,20?,21-,24+,25-/m1/s1
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240n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057501
PNG
((S)-7-Chloro-4a-methyl-3,4,4a,9-tetrahydro-phenant...)
Show SMILES C[C@]12CCC(=CC1=CCc1cc(Cl)ccc21)C(O)=O
Show InChI InChI=1S/C16H15ClO2/c1-16-7-6-11(15(18)19)8-12(16)3-2-10-9-13(17)4-5-14(10)16/h3-5,8-9H,2,6-7H2,1H3,(H,18,19)/t16-/m0/s1
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260n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity on human prostatic 5-alpha reductase-2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50031897
PNG
((1S,9aR,11aS)-6-Chloro-9a,11a-dimethyl-7-oxo-2,3,3...)
Show SMILES C[C@]12CCC3C(CN=C4C(Cl)C(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N(C1CCCC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C30H38Cl2N2O2/c1-29-15-13-23-21(17-33-27-26(32)25(35)14-16-30(23,27)2)22(29)11-12-24(29)28(36)34(19-5-3-4-6-19)20-9-7-18(31)8-10-20/h7-10,19,21-24,26H,3-6,11-17H2,1-2H3/t21?,22?,23?,24-,26?,29+,30-/m1/s1
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490n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50039259
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(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H36Cl2N2O2/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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510n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50031877
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C)C(F)(F)F
Show InChI InChI=1S/C30H39F3N2O2/c1-27(2,3)22-7-6-17(30(31,32)33)14-24(22)35-26(37)23-9-8-20-19-16-34-25-15-18(36)10-12-29(25,5)21(19)11-13-28(20,23)4/h6-7,14,19-21,23H,8-13,15-16H2,1-5H3,(H,35,37)/t19?,20?,21?,23-,28+,29-/m1/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5 alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057498
PNG
(5-Benzyloxy-1H-indole-2-carboxylic acid | CHEMBL24...)
Show SMILES OC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
Show InChI InChI=1S/C16H13NO3/c18-16(19)15-9-12-8-13(6-7-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
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>2.50E+3n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50368782
PNG
(Bexlosteride | CHEMBL24955 | LY-191704)
Show SMILES CN1[C@@H]2CCc3cc(Cl)ccc3[C@H]2CCC1=O
Show InChI InChI=1S/C14H16ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8,12-13H,2,5-7H2,1H3/t12-,13-/m1/s1
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1.00E+4n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity on rat 5-alpha reductase-2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for 3-beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039259
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(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C32H36Cl2N2O2/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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n/an/a 0.120n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50334788
PNG
((17beta-(N-tert-butylcarbamoyl)-4-aza-5alpha-andro...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057475
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23-,25?,28+,29-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057476
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES CN(C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
Show InChI InChI=1S/C26H34N2O2/c1-25-15-13-20-18(9-12-22-26(20,2)16-14-23(29)27-22)19(25)10-11-21(25)24(30)28(3)17-7-5-4-6-8-17/h4-8,14,16,18-22H,9-13,15H2,1-3H3,(H,27,29)/t18?,19?,20?,21-,22?,25+,26-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057492
PNG
((4aR,6aS,7S)-7-(Indole-1-carbonyl)-4a,6a-dimethyl-...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)n1ccc2ccccc12
Show InChI InChI=1S/C27H32N2O2/c1-26-14-11-20-18(7-10-23-27(20,2)15-12-24(30)28-23)19(26)8-9-21(26)25(31)29-16-13-17-5-3-4-6-22(17)29/h3-6,12-13,15-16,18-21,23H,7-11,14H2,1-2H3,(H,28,30)/t18?,19?,20?,21-,23?,26+,27-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057487
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15?,16?,17?,19-,21?,24+,25-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50368906
PNG
(CHEMBL25448 | MK-386)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057449
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H32ClN3O3/c1-21-12-13-24(32)20-27(21)35-18-16-34(17-19-35)15-7-14-33-31(37)26-11-6-10-25-28(36)22(2)29(38-30(25)26)23-8-4-3-5-9-23/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,33,37)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057456
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C33H37N3O4/c1-23(2)39-29-16-8-7-15-28(29)36-21-19-35(20-22-36)18-10-17-34-33(38)27-14-9-13-26-30(37)24(3)31(40-32(26)27)25-11-5-4-6-12-25/h4-9,11-16,23H,10,17-22H2,1-3H3,(H,34,38)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50057463
PNG
(1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
Show InChI InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
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n/an/a 1.20n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50031892
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)Nc1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-24-13-11-20-18(15-26-22-14-17(28)10-12-25(20,22)2)19(24)8-9-21(24)23(29)27-16-6-4-3-5-7-16/h3-7,18-21H,8-15H2,1-2H3,(H,27,29)/t18?,19?,20?,21-,24+,25-/m1/s1
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Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057462
PNG
(8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyryl...)
Show SMILES COc1ccccc1N1CCN(CCCC(=O)c2cccc3c2oc(-c2ccccc2)c(C)c3=O)CC1
Show InChI InChI=1S/C31H32N2O4/c1-22-29(35)25-13-8-12-24(31(25)37-30(22)23-10-4-3-5-11-23)27(34)15-9-17-32-18-20-33(21-19-32)26-14-6-7-16-28(26)36-2/h3-8,10-14,16H,9,15,17-21H2,1-2H3
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n/an/a 1.5n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057458
PNG
((4aR,6aR,7R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trimet...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H47NO/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-27(5,17-15-25(29)28(24)6)23(20)14-16-26(21,22)4/h18-24H,7-17H2,1-6H3/t19?,20?,21-,22?,23?,24?,26-,27-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
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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n/an/a 1.70n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(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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n/an/a 1.90n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057487
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15?,16?,17?,19-,21?,24+,25-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057459
PNG
((10R,13S,17S)-4-Cyano-10,13-dimethyl-3-oxo-2,3,6,7...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(C#N)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H36N2O2/c1-23(2,3)27-22(29)20-9-8-17-15-6-7-18-16(14-26)21(28)11-13-24(18,4)19(15)10-12-25(17,20)5/h15,17,19-20H,6-13H2,1-5H3,(H,27,29)/t15?,17?,19?,20-,24+,25+/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 2 (transfected SW-13 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039266
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES COC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C20H29NO3/c1-19-9-7-15-13(14(19)4-5-16(19)18(23)24-3)11-21-17-10-12(22)6-8-20(15,17)2/h13-16H,4-11H2,1-3H3/t13?,14?,15?,16-,19+,20-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057454
PNG
((4aR,6aR,7R,10S)-7-(1,5-Dimethyl-hexyl)-1-ethyl-4a...)
Show SMILES CCN1C2C[C@H](C)C3C4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C29H51NO/c1-8-30-25-18-21(5)27-23-13-12-22(20(4)11-9-10-19(2)3)28(23,6)16-14-24(27)29(25,7)17-15-26(30)31/h19-25,27H,8-18H2,1-7H3/t20?,21-,22+,23?,24?,25?,27?,28+,29+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057447
PNG
(4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)Oc1ccc(cc1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057478
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1ccccc1C(F)(F)F
Show InChI InChI=1S/C26H31F3N2O2/c1-24-13-11-17-15(7-10-21-25(17,2)14-12-22(32)31-21)16(24)8-9-19(24)23(33)30-20-6-4-3-5-18(20)26(27,28)29/h3-6,12,14-17,19,21H,7-11,13H2,1-2H3,(H,30,33)(H,31,32)/t15?,16?,17?,19-,21?,24+,25-/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50039293
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-1-(morpholine-4-carb...)
Show SMILES C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)N1CCOCC1
Show InChI InChI=1S/C23H34N2O3/c1-22-8-6-18-16(14-24-20-13-15(26)5-7-23(18,20)2)17(22)3-4-19(22)21(27)25-9-11-28-12-10-25/h16-19H,3-14H2,1-2H3/t16?,17?,18?,19-,22+,23-/m1/s1
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n/an/a 7.10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity for human 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057483
PNG
(4-(3-{4-[1-(4-Propyl-phenoxy)-ethyl]-benzoyl}-indo...)
Show SMILES CCCc1ccc(OC(C)c2ccc(cc2)C(=O)c2cn(CCCC(O)=O)c3ccccc23)cc1
Show InChI InChI=1S/C30H31NO4/c1-3-7-22-11-17-25(18-12-22)35-21(2)23-13-15-24(16-14-23)30(34)27-20-31(19-6-10-29(32)33)28-9-5-4-8-26(27)28/h4-5,8-9,11-18,20-21H,3,6-7,10,19H2,1-2H3,(H,32,33)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057475
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23-,25?,28+,29-/m1/s1
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n/an/a 8.10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50057504
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)CCNC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C25H40N2O2/c1-23(2,3)12-13-26-22(29)20-7-6-18-17-15-27-21-14-16(28)8-10-25(21,5)19(17)9-11-24(18,20)4/h17-20H,6-15H2,1-5H3,(H,26,29)/t17?,18?,19?,20-,24+,25-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity on 3 beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057470
PNG
(4-{3-[2,2-Bis-(4-chloro-phenyl)-benzo[1,3]dioxole-...)
Show SMILES Cc1c(C(=O)c2ccc3OC(Oc3c2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccccc2n1CCCC(O)=O
Show InChI InChI=1S/C33H25Cl2NO5/c1-20-31(26-5-2-3-6-27(26)36(20)18-4-7-30(37)38)32(39)21-8-17-28-29(19-21)41-33(40-28,22-9-13-24(34)14-10-22)23-11-15-25(35)16-12-23/h2-3,5-6,8-17,19H,4,7,18H2,1H3,(H,37,38)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057453
PNG
(8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butoxy}...)
Show SMILES COc1ccccc1N1CCN(CCCCOc2cccc3c2oc(-c2ccccc2)c(C)c3=O)CC1
Show InChI InChI=1S/C31H34N2O4/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)36-22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)35-2/h3-7,10-16H,8-9,17-22H2,1-2H3
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n/an/a 10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057483
PNG
(4-(3-{4-[1-(4-Propyl-phenoxy)-ethyl]-benzoyl}-indo...)
Show SMILES CCCc1ccc(OC(C)c2ccc(cc2)C(=O)c2cn(CCCC(O)=O)c3ccccc23)cc1
Show InChI InChI=1S/C30H31NO4/c1-3-7-22-11-17-25(18-12-22)35-21(2)23-13-15-24(16-14-23)30(34)27-20-31(19-6-10-29(32)33)28-9-5-4-8-26(27)28/h4-5,8-9,11-18,20-21H,3,6-7,10,19H2,1-2H3,(H,32,33)
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n/an/a 10n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057496
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C30H31N3O4/c1-21-27(34)23-11-8-12-24(29(23)37-28(21)22-9-4-3-5-10-22)30(35)31-15-16-32-17-19-33(20-18-32)25-13-6-7-14-26(25)36-2/h3-14H,15-20H2,1-2H3,(H,31,35)
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n/an/a 14n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057464
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C31H36N2O2/c1-30-17-15-25-23(11-14-27-31(25,2)18-16-28(34)33-27)24(30)12-13-26(30)29(35)32-22-10-6-9-21(19-22)20-7-4-3-5-8-20/h3-10,16,18-19,23-27H,11-15,17H2,1-2H3,(H,32,35)(H,33,34)/t23?,24?,25?,26-,27?,30+,31-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50057463
PNG
(1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
Show InChI InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
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n/an/a 17n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned bovine Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057499
PNG
((R)-8-Chloro-4,10b-dimethyl-1,4,4a,5,6,10b-hexahyd...)
Show SMILES CN1C2CCc3cc(Cl)ccc3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C15H18ClNO/c1-15-8-7-14(18)17(2)13(15)6-3-10-9-11(16)4-5-12(10)15/h4-5,9,13H,3,6-8H2,1-2H3/t13?,15-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057503
PNG
((4aR,6aR,7R)-7-(1,5-Dimethyl-hexyl)-4a,6a-dimethyl...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3CC=C4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H43NO/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-26(5,16-14-24(28)27-23)22(19)13-15-25(20,21)4/h12,17-22H,6-11,13-16H2,1-5H3,(H,27,28)/t18?,19?,20-,21?,22?,25-,26-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057507
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)Nc1ccccc1
Show InChI InChI=1S/C25H32N2O2/c1-24-14-12-19-17(8-11-21-25(19,2)15-13-22(28)27-21)18(24)9-10-20(24)23(29)26-16-6-4-3-5-7-16/h3-7,13,15,17-21H,8-12,14H2,1-2H3,(H,26,29)(H,27,28)/t17?,18?,19?,20-,21?,24+,25-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057473
PNG
(4-{3-[(R)-2-(4-Isobutyl-phenyl)-2-methyl-benzo[1,3...)
Show SMILES CC(C)Cc1ccc(cc1)[C@]1(C)Oc2ccc(cc2O1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H31NO5/c1-20(2)17-21-10-13-23(14-11-21)31(3)36-27-15-12-22(18-28(27)37-31)30(35)25-19-32(16-6-9-29(33)34)26-8-5-4-7-24(25)26/h4-5,7-8,10-15,18-20H,6,9,16-17H2,1-3H3,(H,33,34)/t31-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057463
PNG
(1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piper...)
Show SMILES COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)COc1c(OC)cccc1C(C)C
Show InChI InChI=1S/C26H33N5O5/c1-16(2)17-7-6-8-20(33-3)24(17)36-15-23(32)30-9-11-31(12-10-30)26-28-19-14-22(35-5)21(34-4)13-18(19)25(27)29-26/h6-8,13-14,16H,9-12,15H2,1-5H3,(H2,27,28,29)
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n/an/a 23n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned rat Alpha-1D adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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n/an/a 24n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057462
PNG
(8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyryl...)
Show SMILES COc1ccccc1N1CCN(CCCC(=O)c2cccc3c2oc(-c2ccccc2)c(C)c3=O)CC1
Show InChI InChI=1S/C31H32N2O4/c1-22-29(35)25-13-8-12-24(31(25)37-30(22)23-10-4-3-5-11-23)27(34)15-9-17-32-18-20-33(21-19-32)26-14-6-7-16-28(26)36-2/h3-8,10-14,16H,9,15,17-21H2,1-2H3
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n/an/a 24n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057490
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H36N2O2/c1-30-19-17-25-23(13-16-27-31(25,2)20-18-28(34)32-27)24(30)14-15-26(30)29(35)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,18,20,23-27H,13-17,19H2,1-2H3,(H,32,34)/t23?,24?,25?,26-,27?,30+,31-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057473
PNG
(4-{3-[(R)-2-(4-Isobutyl-phenyl)-2-methyl-benzo[1,3...)
Show SMILES CC(C)Cc1ccc(cc1)[C@]1(C)Oc2ccc(cc2O1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H31NO5/c1-20(2)17-21-10-13-23(14-11-21)31(3)36-27-15-12-22(18-28(27)37-31)30(35)25-19-32(16-6-9-29(33)34)26-8-5-4-7-24(25)26/h4-5,7-8,10-15,18-20H,6,9,16-17H2,1-3H3,(H,33,34)/t31-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057479
PNG
(7-Bromo-9,10-dihydro-phenanthrene-2-carboxylic aci...)
Show SMILES OC(=O)c1ccc-2c(CCc3cc(Br)ccc-23)c1
Show InChI InChI=1S/C15H11BrO2/c16-12-4-6-14-10(8-12)2-1-9-7-11(15(17)18)3-5-13(9)14/h3-8H,1-2H2,(H,17,18)
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n/an/a 26n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057449
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H32ClN3O3/c1-21-12-13-24(32)20-27(21)35-18-16-34(17-19-35)15-7-14-33-31(37)26-11-6-10-25-28(36)22(2)29(38-30(25)26)23-8-4-3-5-9-23/h3-6,8-13,20H,7,14-19H2,1-2H3,(H,33,37)
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n/an/a 29n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50044881
PNG
(8-Chloro-4-methyl-1,4,5,6-tetrahydro-2H-benzo[f]qu...)
Show SMILES CN1C(=O)CCC2=C1CCc1cc(Cl)ccc21
Show InChI InChI=1S/C14H14ClNO/c1-16-13-6-2-9-8-10(15)3-4-11(9)12(13)5-7-14(16)17/h3-4,8H,2,5-7H2,1H3
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n/an/a 30n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057477
PNG
(4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-a...)
Show SMILES CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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n/an/a 36n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057477
PNG
(4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-a...)
Show SMILES CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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n/an/a 38n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057453
PNG
(8-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butoxy}...)
Show SMILES COc1ccccc1N1CCN(CCCCOc2cccc3c2oc(-c2ccccc2)c(C)c3=O)CC1
Show InChI InChI=1S/C31H34N2O4/c1-23-29(34)25-13-10-16-28(31(25)37-30(23)24-11-4-3-5-12-24)36-22-9-8-17-32-18-20-33(21-19-32)26-14-6-7-15-27(26)35-2/h3-7,10-16H,8-9,17-22H2,1-2H3
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n/an/a 39n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057447
PNG
(4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)Oc1ccc(cc1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057457
PNG
(1,3-Dicyclohexyl-1-((4aR,6aS,7S)-1,4a,6a-trimethyl...)
Show SMILES CN1C2CCC3C4CC[C@H](C(=O)N(C5CCCCC5)C(=O)NC5CCCCC5)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C33H53N3O3/c1-32-20-18-26-24(14-17-28-33(26,2)21-19-29(37)35(28)3)25(32)15-16-27(32)30(38)36(23-12-8-5-9-13-23)31(39)34-22-10-6-4-7-11-22/h22-28H,4-21H2,1-3H3,(H,34,39)/t24?,25?,26?,27-,28?,32+,33-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50369339
PNG
(TUROSTERIDE)
Show SMILES CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H45N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h16-22H,8-15H2,1-7H3,(H,28,33)/t18-,19-,20-,21+,22+,26-,27+/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057460
PNG
(4-(3-{4-[(R)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl...)
Show SMILES CC(C)Cc1ccc(cc1)[C@@H](C)Oc1ccc(cc1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
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n/an/a 69n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057496
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C30H31N3O4/c1-21-27(34)23-11-8-12-24(29(23)37-28(21)22-9-4-3-5-10-22)30(35)31-15-16-32-17-19-33(20-18-32)25-13-6-7-14-26(25)36-2/h3-14H,15-20H2,1-2H3,(H,31,35)
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n/an/a 79n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha adrenergic receptor 1A and 1B


(Rattus norvegicus (rat))
BDBM50057456
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C33H37N3O4/c1-23(2)39-29-16-8-7-15-28(29)36-21-19-35(20-22-36)18-10-17-34-33(38)27-14-9-13-26-30(37)24(3)31(40-32(26)27)25-11-5-4-6-12-25/h4-9,11-16,23H,10,17-22H2,1-3H3,(H,34,38)
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n/an/a 108n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057492
PNG
((4aR,6aS,7S)-7-(Indole-1-carbonyl)-4a,6a-dimethyl-...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)n1ccc2ccccc12
Show InChI InChI=1S/C27H32N2O2/c1-26-14-11-20-18(7-10-23-27(20,2)15-12-24(30)28-23)19(26)8-9-21(26)25(31)29-16-13-17-5-3-4-6-22(17)29/h3-6,12-13,15-16,18-21,23H,7-11,14H2,1-2H3,(H,28,30)/t18?,19?,20?,21-,23?,26+,27-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057451
PNG
((4aR,6aR,7R,10S)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-tr...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@H](CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)c1ccccc1
Show InChI InChI=1S/C33H51NO/c1-22(2)11-10-12-23(3)26-15-16-27-31-25(24-13-8-7-9-14-24)21-29-33(5,20-18-30(35)34(29)6)28(31)17-19-32(26,27)4/h7-9,13-14,22-23,25-29,31H,10-12,15-21H2,1-6H3/t23?,25-,26-,27?,28?,29?,31?,32-,33-/m1/s1
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n/an/a 134n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I


(Homo sapiens)
BDBM50057505
PNG
((1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,...)
Show SMILES CC(C)(C)CC(C)(C)NC(=O)[C@H]1CCC2C3CN=C4CC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H44N2O2/c1-24(2,3)16-25(4,5)29-23(31)21-9-8-19-18-15-28-22-14-17(30)10-12-27(22,7)20(18)11-13-26(19,21)6/h18-21H,8-16H2,1-7H3,(H,29,31)/t18?,19?,20?,21-,26+,27-/m1/s1
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n/an/a 150n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity on 3 beta-hydroxysteroid dehydrogenase


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50368906
PNG
(CHEMBL25448 | MK-386)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@@H](C)CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C28H49NO/c1-18(2)9-8-10-19(3)21-11-12-22-26-20(4)17-24-28(6,16-14-25(30)29(24)7)23(26)13-15-27(21,22)5/h18-24,26H,8-17H2,1-7H3/t19?,20-,21+,22?,23?,24?,26?,27+,28+/m0/s1
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n/an/a 154n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50034511
PNG
((10R,13S,17S)-4-Chloro-10,13-dimethyl-3-oxo-2,3,6,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H36ClNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1
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n/an/a 192n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 2 (transfected SW-13 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Adrenergic alpha1B


(Homo sapiens (Human))
BDBM50057486
PNG
(2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihy...)
Show SMILES COc1ccc(CC2N(CCc3cc(OC)c(OC)cc23)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
Show InChI InChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33)
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n/an/a 206n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057452
PNG
(1,3-Di-tert-butyl-1-((4aR,6aS,7S)-1,4a,6a-trimethy...)
Show SMILES CN1C2CCC3C4CC[C@H](C(=O)N(C(=O)NC(C)(C)C)C(C)(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C29H49N3O3/c1-26(2,3)30-25(35)32(27(4,5)6)24(34)21-12-11-19-18-10-13-22-29(8,17-15-23(33)31(22)9)20(18)14-16-28(19,21)7/h18-22H,10-17H2,1-9H3,(H,30,35)/t18?,19?,20?,21-,22?,28+,29-/m1/s1
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n/an/a 212n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057458
PNG
((4aR,6aR,7R)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-trimet...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3CCC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H47NO/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-27(5,17-15-25(29)28(24)6)23(20)14-16-26(21,22)4/h18-24H,7-17H2,1-6H3/t19?,20?,21-,22?,23?,24?,26-,27-/m1/s1
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n/an/a 218n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057482
PNG
(4-(2-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-2,3-dim...)
Show SMILES CC(C)Cc1ccc(cc1)[C@H](C)Oc1ccc(C(=O)Nc2ccccc2OCCCC(O)=O)c(C)c1C
Show InChI InChI=1S/C31H37NO5/c1-20(2)19-24-12-14-25(15-13-24)23(5)37-28-17-16-26(21(3)22(28)4)31(35)32-27-9-6-7-10-29(27)36-18-8-11-30(33)34/h6-7,9-10,12-17,20,23H,8,11,18-19H2,1-5H3,(H,32,35)(H,33,34)/t23-/m0/s1
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n/an/a 256n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057476
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES CN(C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C)c1ccccc1
Show InChI InChI=1S/C26H34N2O2/c1-25-15-13-20-18(9-12-22-26(20,2)16-14-23(29)27-22)19(25)10-11-21(25)24(30)28(3)17-7-5-4-6-8-17/h4-8,14,16,18-22H,9-13,15H2,1-3H3,(H,27,29)/t18?,19?,20?,21-,22?,25+,26-/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057485
PNG
(1-((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-hexadecahydro...)
Show SMILES CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CCC2C3CCC4NC(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H43N3O3/c1-15(2)27-24(32)29(16(3)4)23(31)20-9-8-18-17-7-10-21-26(6,14-12-22(30)28-21)19(17)11-13-25(18,20)5/h15-21H,7-14H2,1-6H3,(H,27,32)(H,28,30)/t17?,18?,19?,20-,21?,25+,26-/m1/s1
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n/an/a 381n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50034509
PNG
((10R,13S,17S)-4-Bromo-10,13-dimethyl-3-oxo-2,3,6,7...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1
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n/an/a 387n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 2 (transfected SW-13 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057451
PNG
((4aR,6aR,7R,10S)-7-(1,5-Dimethyl-hexyl)-1,4a,6a-tr...)
Show SMILES CC(C)CCCC(C)[C@H]1CCC2C3[C@H](CC4N(C)C(=O)CC[C@]4(C)C3CC[C@]12C)c1ccccc1
Show InChI InChI=1S/C33H51NO/c1-22(2)11-10-12-23(3)26-15-16-27-31-25(24-13-8-7-9-14-24)21-29-33(5,20-18-30(35)34(29)6)28(31)17-19-32(26,27)4/h7-9,13-14,22-23,25-29,31H,10-12,15-21H2,1-6H3/t23?,25-,26-,27?,28?,29?,31?,32-,33-/m1/s1
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n/an/a 428n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50034507
PNG
((10R,13S,17S)-4-Mercapto-10,13-dimethyl-3-oxo-2,3,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=S)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H37NO2S/c1-22(2,3)25-21(27)18-9-8-15-14-6-7-17-20(28)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,27)/t14?,15?,16?,17?,18-,23-,24+/m1/s1
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n/an/a 437n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 2 (transfected SW-13 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50044890
PNG
(8-Chloro-1,4,5,6-tetrahydro-2H-benzo[f]quinolin-3-...)
Show SMILES Clc1ccc2C3=C(CCc2c1)NC(=O)CC3
Show InChI InChI=1S/C13H12ClNO/c14-9-2-3-10-8(7-9)1-5-12-11(10)4-6-13(16)15-12/h2-3,7H,1,4-6H2,(H,15,16)
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n/an/a 460n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057460
PNG
(4-(3-{4-[(R)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl...)
Show SMILES CC(C)Cc1ccc(cc1)[C@@H](C)Oc1ccc(cc1)C(=O)c1cn(CCCC(O)=O)c2ccccc12
Show InChI InChI=1S/C31H33NO4/c1-21(2)19-23-10-12-24(13-11-23)22(3)36-26-16-14-25(15-17-26)31(35)28-20-32(18-6-9-30(33)34)29-8-5-4-7-27(28)29/h4-5,7-8,10-17,20-22H,6,9,18-19H2,1-3H3,(H,33,34)/t22-/m1/s1
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n/an/a 574n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034507
PNG
((10R,13S,17S)-4-Mercapto-10,13-dimethyl-3-oxo-2,3,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4C(=S)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H37NO2S/c1-22(2,3)25-21(27)18-9-8-15-14-6-7-17-20(28)19(26)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-18H,6-13H2,1-5H3,(H,25,27)/t14?,15?,16?,17?,18-,23-,24+/m1/s1
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n/an/a 709n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 1 (transfected 293 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Cerebral cortex alpha adrenergic receptor


(CALF)
BDBM50057486
PNG
(2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihy...)
Show SMILES COc1ccc(CC2N(CCc3cc(OC)c(OC)cc23)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
Show InChI InChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33)
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n/an/a 950n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned bovine Alpha-1A adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034509
PNG
((10R,13S,17S)-4-Bromo-10,13-dimethyl-3-oxo-2,3,6,7...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H36BrNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1
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n/an/a 981n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 1 (transfected 293 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50057490
PNG
((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6a,7...)
Show SMILES C[C@]12CCC3C(CCC4NC(=O)C=C[C@]34C)C1CC[C@@H]2C(=O)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H36N2O2/c1-30-19-17-25-23(13-16-27-31(25,2)20-18-28(34)32-27)24(30)14-15-26(30)29(35)33(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,18,20,23-27H,13-17,19H2,1-2H3,(H,32,34)/t23?,24?,25?,26-,27?,30+,31-/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50034511
PNG
((10R,13S,17S)-4-Chloro-10,13-dimethyl-3-oxo-2,3,6,...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C24H36ClNO2/c1-22(2,3)26-21(28)18-9-8-15-14-6-7-17-20(25)19(27)11-13-23(17,4)16(14)10-12-24(15,18)5/h14-16,18H,6-13H2,1-5H3,(H,26,28)/t14?,15?,16?,18-,23-,24+/m1/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human 5-alpha reductase 1 (transfected 293 cells)


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057508
PNG
(1,3-Diisopropyl-1-((4aR,6aS,7S)-1,4a,6a-trimethyl-...)
Show SMILES CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CCC2C3CCC4N(C)C(=O)C=C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C27H43N3O3/c1-16(2)28-25(33)30(17(3)4)24(32)21-10-9-19-18-8-11-22-27(6,15-13-23(31)29(22)7)20(18)12-14-26(19,21)5/h13,15-22H,8-12,14H2,1-7H3,(H,28,33)/t18?,19?,20?,21-,22?,26+,27-/m1/s1
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n/an/a 1.22E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057454
PNG
((4aR,6aR,7R,10S)-7-(1,5-Dimethyl-hexyl)-1-ethyl-4a...)
Show SMILES CCN1C2C[C@H](C)C3C4CC[C@H](C(C)CCCC(C)C)[C@@]4(C)CCC3[C@@]2(C)CCC1=O
Show InChI InChI=1S/C29H51NO/c1-8-30-25-18-21(5)27-23-13-12-22(20(4)11-9-10-19(2)3)28(23,6)16-14-24(27)29(25,7)17-15-26(30)31/h19-25,27H,8-18H2,1-7H3/t20?,21-,22+,23?,24?,25?,27?,28+,29+/m0/s1
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n/an/a 1.39E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Alpha-1D adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50057486
PNG
(2-[1-(3,4-Dimethoxy-benzyl)-6,7-dimethoxy-3,4-dihy...)
Show SMILES COc1ccc(CC2N(CCc3cc(OC)c(OC)cc23)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1OC
Show InChI InChI=1S/C30H34N4O6/c1-35-23-8-7-17(12-24(23)36-2)11-22-19-14-26(38-4)25(37-3)13-18(19)9-10-34(22)30-32-21-16-28(40-6)27(39-5)15-20(21)29(31)33-30/h7-8,12-16,22H,9-11H2,1-6H3,(H2,31,32,33)
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n/an/a 1.55E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Binding affinity was tested on cloned rat Alpha-1D adrenergic receptor


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057495
PNG
(1-((4aR,6aS,7S)-4a,6a-Dimethyl-2-oxo-2,4a,4b,5,6,6...)
Show SMILES CC(C)NC(=O)N(C(C)C)C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@]12C
Show InChI InChI=1S/C26H41N3O3/c1-15(2)27-24(32)29(16(3)4)23(31)20-9-8-18-17-7-10-21-26(6,14-12-22(30)28-21)19(17)11-13-25(18,20)5/h12,14-21H,7-11,13H2,1-6H3,(H,27,32)(H,28,30)/t17?,18?,19?,20-,21?,25+,26-/m1/s1
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n/an/a 1.55E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057470
PNG
(4-{3-[2,2-Bis-(4-chloro-phenyl)-benzo[1,3]dioxole-...)
Show SMILES Cc1c(C(=O)c2ccc3OC(Oc3c2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c2ccccc2n1CCCC(O)=O
Show InChI InChI=1S/C33H25Cl2NO5/c1-20-31(26-5-2-3-6-27(26)36(20)18-4-7-30(37)38)32(39)21-8-17-28-29(19-21)41-33(40-28,22-9-13-24(34)14-10-22)23-11-15-25(35)16-12-23/h2-3,5-6,8-17,19H,4,7,18H2,1H3,(H,37,38)
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n/an/a 6.30E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50044889
PNG
(1,4,5,6-Tetrahydro-2H-benzo[f]quinolin-3-one | CHE...)
Show SMILES O=C1CCC2=C(CCc3ccccc23)N1
Show InChI InChI=1S/C13H13NO/c15-13-8-6-11-10-4-2-1-3-9(10)5-7-12(11)14-13/h1-4H,5-8H2,(H,14,15)
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n/an/a 6.50E+3n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Homo sapiens (Human))
BDBM50057479
PNG
(7-Bromo-9,10-dihydro-phenanthrene-2-carboxylic aci...)
Show SMILES OC(=O)c1ccc-2c(CCc3cc(Br)ccc-23)c1
Show InChI InChI=1S/C15H11BrO2/c16-12-4-6-14-10(8-12)2-1-9-7-11(15(17)18)3-5-13(9)14/h3-8H,1-2H2,(H,17,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Pfizer Central Research

Curated by ChEMBL


Assay Description
Inhibition of human 5-alpha reductase 2 isozyme.


J Med Chem 40: 1293-315 (1997)


Article DOI: 10.1021/jm960697s
BindingDB Entry DOI: 10.7270/Q2W096MN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%