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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for assayid = 10 entry = 50036342   
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
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
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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)
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 |r,c:18|
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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PC cid
PC sid
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Patents

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 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