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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 11B2 (CYP11B2)' and Ligand = 'BDBM336894'   
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 (CYP11B2)


(Homo sapiens (Human))
BDBM336894
PNG
(US9745289, Compound 35A | US9745289, Compound 35B)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O3/c1-22-15(5-6-18(22)23)13-7-14(10-21-9-13)17-11-24-19-12(8-20)3-2-4-16(19)25-17/h2-4,7,9-10,15,17H,5-6,11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336894
PNG
(US9745289, Compound 35A | US9745289, Compound 35B)
Show SMILES CN1C(CCC1=O)c1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C19H17N3O3/c1-22-15(5-6-18(22)23)13-7-14(10-21-9-13)17-11-24-19-12(8-20)3-2-4-16(19)25-17/h2-4,7,9-10,15,17H,5-6,11H2,1H3
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 33n/an/an/an/an/an/a



Boehringer Ingelheim International GmbH

US Patent


Assay Description
Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additi...


US Patent US9745289 (2017)

More data for this
Ligand-Target Pair