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BDBM314732 US9611270, Example 29

SMILES: C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1

InChI Key: InChIKey=HMDPWEPMYLOZBE-ZLFVCLNVSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 314732   
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
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM314732
PNG
(US9611270, Example 29)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:22|
Show InChI InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 208n/an/an/an/an/an/a



UNIVERSITY OF KANSAS

US Patent


Assay Description
Complementary assays were utilized for the quantitative comparison of compound activity data for CYP17A1 and CYP21A2. Progesterone is a substrate for...


US Patent US9611270 (2017)


BindingDB Entry DOI: 10.7270/Q2CV4KTZ
More data for this
Ligand-Target Pair
Cytochrome P450 17A1


(Homo sapiens (Human))
BDBM314732
PNG
(US9611270, Example 29)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:22|
Show InChI InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
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PC sid
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Article
PubMed
n/an/a 12n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H mutant expressed in Escherichia coli DH5alpha assessed as decrease in progester...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
More data for this
Ligand-Target Pair
Cytochrome P450 21


(Homo sapiens (Human))
BDBM314732
PNG
(US9611270, Example 29)
Show SMILES C[C@]12CC[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]1CC=C2c1cccnc1 |r,c:22|
Show InChI InChI=1S/C24H31NO2/c1-23-10-8-20-17(13-22(27)21-12-16(26)7-9-24(20,21)2)19(23)6-5-18(23)15-4-3-11-25-14-15/h3-5,11,14,16-17,19-21,26H,6-10,12-13H2,1-2H3/t16-,17-,19-,20-,21+,23+,24+/m0/s1
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesteron...


J Med Chem 61: 4946-4960 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00419
BindingDB Entry DOI: 10.7270/Q2D2217B
More data for this
Ligand-Target Pair