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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 342.3
BDBM50275544

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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
Cytochrome P450 11B2, mitochondrial


(Homo sapiens (Human))
BDBM50275544
PNG
(CHEMBL4127675)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)Oc1ncc(cn1)C#N)C#N |r|
Show InChI InChI=1S/C19H14N6O/c1-12-4-13(6-20)2-3-16(12)17-10-24-25-11-15(5-18(17)25)26-19-22-8-14(7-21)9-23-19/h2-4,8-10,15H,5,11H2,1H3/t15-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.20n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B2 expressed in Chinese hamster V79 cell mitochondria assessed as reduction in aldosterone production using deoxycorticoster...


J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial


(Homo sapiens (Human))
BDBM50275544
PNG
(CHEMBL4127675)
Show SMILES Cc1cc(ccc1-c1cnn2C[C@@H](Cc12)Oc1ncc(cn1)C#N)C#N |r|
Show InChI InChI=1S/C19H14N6O/c1-12-4-13(6-20)2-3-16(12)17-10-24-25-11-15(5-18(17)25)26-19-22-8-14(7-21)9-23-19/h2-4,8-10,15H,5,11H2,1H3/t15-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<100n/an/an/an/an/an/a



Mitsubishi Tanabe Pharma Corporation

Curated by ChEMBL


Assay Description
Inhibition of human CYP11B1 expressed in Chinese hamster V79 cells assessed as reduction in corticosterone production using deoxycorticosterone as su...


J Med Chem 61: 5594-5608 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00328
BindingDB Entry DOI: 10.7270/Q2F47RN9
More data for this
Ligand-Target Pair