BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with Target = '3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase'   
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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


(Mycobacterium tuberculosis)
BDBM50340471
PNG
((1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-1-((S)-6...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H43NO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-27-24-15-19(28)11-13-26(24,5)23(20)12-14-25(21,22)4/h17-18,20-23H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,25-,26-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340472
PNG
((1R,3aS,3bS,4S,9aR,9bS,11aR)-4,9a,11a-trimethyl-1-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](C)N=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H45NO/c1-17(2)8-7-9-18(3)21-10-11-22-25-19(4)28-24-16-20(29)12-14-27(24,6)23(25)13-15-26(21,22)5/h17-19,21-23,25H,7-16H2,1-6H3/t18-,19+,21-,22+,23+,25+,26-,27-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340470
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-1-((4R,5R)-4,5-diphenyl-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C1=N[C@@H]([C@H](O1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H38N2O2/c1-32-18-16-26-24(20-34-28-19-23(36)15-17-33(26,28)2)25(32)13-14-27(32)31-35-29(21-9-5-3-6-10-21)30(37-31)22-11-7-4-8-12-22/h3-12,24-27,29-30H,13-20H2,1-2H3/t24-,25-,26-,27+,29+,30+,32-,33+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
Article
PubMed
n/an/a 9.00E+3n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340469
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N-(2,5-di-tert-butylphen...)
Show SMILES CC(C)(C)c1ccc(c(NC(=O)[C@H]2CC[C@H]3[C@@H]4CN=C5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1)C(C)(C)C
Show InChI InChI=1S/C33H48N2O2/c1-30(2,3)20-9-10-25(31(4,5)6)27(17-20)35-29(37)26-12-11-23-22-19-34-28-18-21(36)13-15-33(28,8)24(22)14-16-32(23,26)7/h9-10,17,22-24,26H,11-16,18-19H2,1-8H3,(H,35,37)/t22-,23-,24-,26+,32-,33+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340467
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N-(2-tert-butyl-5-(trifl...)
Show SMILES CC(C)(C)c1ccc(cc1NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@H]3CC[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+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340468
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N-(2-benzoylphenyl)-9a,1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C32H36N2O3/c1-31-17-15-25-23(19-33-28-18-21(35)14-16-32(25,28)2)24(31)12-13-26(31)30(37)34-27-11-7-6-10-22(27)29(36)20-8-4-3-5-9-20/h3-11,23-26H,12-19H2,1-2H3,(H,34,37)/t23-,24-,25-,26+,31-,32+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.70E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340480
PNG
((9aS,9bS,12S,12aS,14aS,14bR)-N,N-diethyl-12a,14b-d...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN4CCCCC5=C4[C@](C)(CCC5=O)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H42N2O2/c1-5-28(6-2)25(31)22-11-10-20-19-17-29-16-8-7-9-18-23(30)13-15-27(4,24(18)29)21(19)12-14-26(20,22)3/h19-22H,5-17H2,1-4H3/t19-,20-,21-,22+,26-,27+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 4.30E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340478
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-9a,11a-dimet...)
Show SMILES CCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C26H42N2O2/c1-6-15-28-17-19-20-9-10-22(24(30)27(7-2)8-3)25(20,4)14-12-21(19)26(5)13-11-18(29)16-23(26)28/h16,19-22H,6-15,17H2,1-5H3/t19-,20-,21-,22+,25-,26+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340479
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-5-butyl-N,N-diethyl-9a,1...)
Show SMILES CCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C27H44N2O2/c1-6-9-16-29-18-20-21-10-11-23(25(31)28(7-2)8-3)26(21,4)15-13-22(20)27(5)14-12-19(30)17-24(27)29/h17,20-23H,6-16,18H2,1-5H3/t20-,21-,22-,23+,26-,27+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340466
PNG
((8S,9R,10S,13R,14R,17R)-17-(3-(4-cyclohexylphenyl)...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)Nc1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C29H39N3O3/c1-28-12-10-24-22(18-30-26-17-21(33)9-11-29(24,26)2)23(28)7-8-25(28)27(34)31-19-3-5-20(6-4-19)32-13-15-35-16-14-32/h3-6,22-25H,7-18H2,1-2H3,(H,31,34)/t22-,23-,24-,25+,28-,29+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340473
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dime...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)18-7-6-16-15-13-24-19-12-14(26)8-10-23(19,5)17(15)9-11-22(16,18)4/h8,10,15-18H,6-7,9,11-13H2,1-5H3,(H,25,27)/t15-,16-,17-,18+,22-,23+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340481
PNG
(Avodart | CHEMBL1200969 | DUTASTERIDE | GG-745 | G...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC[C@H]4NC(=O)C=C[C@]34C)[C@@H]1CC[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+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a>1.50E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340477
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-5-hexyl-9a,1...)
Show SMILES CCCCCCN1C[C@H]2[C@@H]3CC[C@H](C(=O)N(CC)CC)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C29H48N2O2/c1-6-9-10-11-18-31-20-22-23-12-13-25(27(33)30(7-2)8-3)28(23,4)17-15-24(22)29(5)16-14-21(32)19-26(29)31/h19,22-25H,6-18,20H2,1-5H3/t22-,23-,24-,25+,28-,29+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 1.56E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340465
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CN=C4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(O)=O
Show InChI InChI=1S/C19H27NO3/c1-18-8-6-14-12(13(18)3-4-15(18)17(22)23)10-20-16-9-11(21)5-7-19(14,16)2/h12-15H,3-10H2,1-2H3,(H,22,23)/t12-,13-,14-,15+,18-,19+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340482
PNG
((1S,3aS,3bS,8bS,8cS,10aS)-N-tert-butyl-8b,10a-dime...)
Show SMILES CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H36N2O2/c1-22(2,3)26-21(28)17-7-6-15-14-12-25-20-11-19(27)13-10-18(13)24(20,5)16(14)8-9-23(15,17)4/h13-18H,6-12H2,1-5H3,(H,26,28)/t13?,14-,15-,16-,17+,18?,23-,24-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340476
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N,N,6-triethyl-9a,11a-di...)
Show SMILES CCC1C(=O)CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@@H]4C(=O)N(CC)CC)[C@@H]3CN=C12
Show InChI InChI=1S/C25H40N2O2/c1-6-16-21(28)12-14-25(5)19-11-13-24(4)18(17(19)15-26-22(16)25)9-10-20(24)23(29)27(7-2)8-3/h16-20H,6-15H2,1-5H3/t16?,17-,18-,19-,20+,24-,25+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.60E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
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
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 3.12E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340475
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-5,9a,11a-tri...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)20-9-8-18-17-15-25(5)21-14-16(27)10-12-24(21,4)19(17)11-13-23(18,20)3/h14,17-20H,6-13,15H2,1-5H3/t17-,18-,19-,20+,23-,24+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340474
PNG
((1S,3aS,3bS,9aR,9bS,11aS)-N,N-diethyl-6,9a,11a-tri...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H38N2O2/c1-6-26(7-2)22(28)19-9-8-17-16-14-25-21-15(3)20(27)11-13-24(21,5)18(16)10-12-23(17,19)4/h15-19H,6-14H2,1-5H3/t15?,16-,17-,18-,19+,23-,24+/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>4.00E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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


(Mycobacterium tuberculosis)
BDBM50340483
PNG
((1S,3aS,3bS,8bS,8cS,10aS)-N,N-diethyl-8b,10a-dimet...)
Show SMILES CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)C5CC5[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C24H36N2O2/c1-5-26(6-2)22(28)18-8-7-16-15-13-25-21-12-20(27)14-11-19(14)24(21,4)17(15)9-10-23(16,18)3/h14-19H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19?,23-,24-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 5.40E+5n/an/an/an/an/an/a



Stony Brook University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis 3 beta hydroxysteriod dehydrogenase


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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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)
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

AffyNet 
Article
PubMed
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