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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with Target = '3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type I'   
Target
(Institution)
LigandTarget
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
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50353386
PNG
(CHEMBL1829763 | US8592410, 88 | US8592410, Compara...)
Show SMILES C[C@H](N1CC[C@@](CCO)(OC1=O)c1ccc(F)cc1)c1ccc(cc1)-c1ccc(F)cc1F
Show InChI InChI=1S/C26H24F3NO3/c1-17(18-2-4-19(5-3-18)23-11-10-22(28)16-24(23)29)30-14-12-26(13-15-31,33-25(30)32)20-6-8-21(27)9-7-20/h2-11,16-17,31H,12-15H2,1H3/t17-,26-/m0/s1
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n/an/a 4.70E+3n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3 beta-HSD2


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329316
PNG
((R)-3-(5-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ccc(cn1)C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-10-13-1-2-18(25-11-13)26-17-3-4-27(12-17)21(29)30-19-15-5-14-6-16(19)9-22(7-14,8-15)20(24)28/h1-2,11,14-17,19H,3-9,12H2,(H2,24,28)(H,25,26)/t14?,15?,16?,17-,19-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Citation and Details
More data for this
Ligand-Target Pair
3-beta-hydroxysteroid dehydrogenase/delta 5-->4-isomerase type II


(Homo sapiens)
BDBM50329315
PNG
((R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-ca...)
Show SMILES NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2
Show InChI InChI=1S/C22H27N5O3/c23-11-14-2-1-4-25-19(14)26-17-3-5-27(12-17)21(29)30-18-15-6-13-7-16(18)10-22(8-13,9-15)20(24)28/h1-2,4,13,15-18H,3,5-10,12H2,(H2,24,28)(H,25,26)/t13?,15?,16?,17-,18-,22-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of 3betaHSD2


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair