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BDBM336935 US9745289, Compound 55A::US9745289, Compound 55B

SMILES: O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N

InChI Key: InChIKey=XVASOBQSUQNOJO-PYUWXLGESA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 336935   
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 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336935
PNG
(US9745289, Compound 55A | US9745289, Compound 55B)
Show SMILES O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C20H19N3O4/c21-8-14-2-1-3-17-20(14)26-12-18(27-17)15-6-13(9-22-10-15)7-19(25)23-5-4-16(24)11-23/h1-3,6,9-10,16,18,24H,4-5,7,11-12H2/t16-,18?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 26n/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 11B1


(Homo sapiens (Human))
BDBM336935
PNG
(US9745289, Compound 55A | US9745289, Compound 55B)
Show SMILES O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C20H19N3O4/c21-8-14-2-1-3-17-20(14)26-12-18(27-17)15-6-13(9-22-10-15)7-19(25)23-5-4-16(24)11-23/h1-3,6,9-10,16,18,24H,4-5,7,11-12H2/t16-,18?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/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))
BDBM336935
PNG
(US9745289, Compound 55A | US9745289, Compound 55B)
Show SMILES O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C20H19N3O4/c21-8-14-2-1-3-17-20(14)26-12-18(27-17)15-6-13(9-22-10-15)7-19(25)23-5-4-16(24)11-23/h1-3,6,9-10,16,18,24H,4-5,7,11-12H2/t16-,18?/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 240n/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 11B1


(Homo sapiens (Human))
BDBM336935
PNG
(US9745289, Compound 55A | US9745289, Compound 55B)
Show SMILES O[C@@H]1CCN(C1)C(=O)Cc1cncc(c1)C1COc2c(O1)cccc2C#N
Show InChI InChI=1S/C20H19N3O4/c21-8-14-2-1-3-17-20(14)26-12-18(27-17)15-6-13(9-22-10-15)7-19(25)23-5-4-16(24)11-23/h1-3,6,9-10,16,18,24H,4-5,7,11-12H2/t16-,18?/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.10E+4n/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