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BDBM50031895 (1S,9aR,11aS)-9a,11a-Dimethyl-7-oxo-2,3,3a,3b,4,5,7,8,9,9a,9b,10,11,11a-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxylic acid [1-(4-chloro-phenyl)-cyclopentyl]-amide::CHEMBL314953

SMILES: C[C@]12CCC3C(CN=C4CC(=O)CC[C@]34C)C1CC[C@@H]2C(=O)NC1(CCCC1)c1ccc(Cl)cc1

InChI Key: InChIKey=BSRAHZPDZHZXAS-VQWWMEOXSA-N

Data: 3 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50031895   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031895
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)NC1(CCCC1)c1ccc(Cl)cc1 |t:7|
Show InChI InChI=1S/C30H39ClN2O2/c1-28-16-12-24-22(18-32-26-17-21(34)11-15-29(24,26)2)23(28)9-10-25(28)27(35)33-30(13-3-4-14-30)19-5-7-20(31)8-6-19/h5-8,22-25H,3-4,9-18H2,1-2H3,(H,33,35)/t22?,23?,24?,25-,28+,29-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0700n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant Steroid 5-alpha-reductase type I was evaluated as binding affinity (in vitro)


J Med Chem 38: 2621-7 (1995)


BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
Steroid 5-alpha-reductase


(Rattus norvegicus)
BDBM50031895
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)NC1(CCCC1)c1ccc(Cl)cc1 |t:7|
Show InChI InChI=1S/C30H39ClN2O2/c1-28-16-12-24-22(18-32-26-17-21(34)11-15-29(24,26)2)23(28)9-10-25(28)27(35)33-30(13-3-4-14-30)19-5-7-20(31)8-6-19/h5-8,22-25H,3-4,9-18H2,1-2H3,(H,33,35)/t22?,23?,24?,25-,28+,29-/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.120n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity was measured on rat Steroid 5-alpha-reductase type 2


J Med Chem 38: 2621-7 (1995)


BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50031895
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)NC1(CCCC1)c1ccc(Cl)cc1 |t:7|
Show InChI InChI=1S/C30H39ClN2O2/c1-28-16-12-24-22(18-32-26-17-21(34)11-15-29(24,26)2)23(28)9-10-25(28)27(35)33-30(13-3-4-14-30)19-5-7-20(31)8-6-19/h5-8,22-25H,3-4,9-18H2,1-2H3,(H,33,35)/t22?,23?,24?,25-,28+,29-/m1/s1
UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
6.80n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant steroid 5-alpha-reductase type I


J Med Chem 38: 2621-7 (1995)


BindingDB Entry DOI: 10.7270/Q2C829XC
More data for this
Ligand-Target Pair