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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = '5α-Reductase 1 (5α-R1)' and Ligand = 'BDBM50039295'   
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))
BDBM50039295
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)NN(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,24-27H,13-20H2,1-2H3,(H,33,36)/t24?,25?,26?,27-,30+,31-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human type 1 5-alpha reductase


J Med Chem 37: 2352-60 (1994)


Article DOI: 10.1021/jm00041a014
BindingDB Entry DOI: 10.7270/Q228088W
More data for this
Ligand-Target Pair
5α-Reductase 1 (5α-R1)


(Homo sapiens (Human))
BDBM50039295
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)NN(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H37N3O2/c1-30-18-16-26-24(20-32-28-19-23(35)15-17-31(26,28)2)25(30)13-14-27(30)29(36)33-34(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-12,24-27H,13-20H2,1-2H3,(H,33,36)/t24?,25?,26?,27-,30+,31-/m1/s1
UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
14n/an/an/an/an/an/an/an/a



Glaxo Inc. Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after preincubation for 10 minutes


J Med Chem 36: 4313-5 (1994)


Article DOI: 10.1021/jm00078a022
BindingDB Entry DOI: 10.7270/Q2PK0F76
More data for this
Ligand-Target Pair