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BDBM50057447 4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid::CHEMBL25193

SMILES: CC(C)Cc1ccc(cc1)[C@H](C)Oc1ccc(cc1)C(=O)c1cn(CCCC(O)=O)c2ccccc12

InChI Key: InChIKey=SMSOYFGWXDACGL-QFIPXVFZSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50057447   
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
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
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/an/an/a



Pfizer Inc

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
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Pfizer Inc

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