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BDBM336826 US9745289, Compound 2A::US9745289, Compound 2B

SMILES: NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N

InChI Key: InChIKey=VIRKDNZNYBINQJ-UHFFFAOYSA-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 = 336826   
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))
BDBM336826
PNG
(US9745289, Compound 2A | US9745289, Compound 2B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N
Show InChI InChI=1S/C18H15N3O3/c19-10-18(4-5-18)12-6-11(7-21-8-12)15-9-23-16-13(17(20)22)2-1-3-14(16)24-15/h1-3,6-8,15H,4-5,9H2,(H2,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 120n/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))
BDBM336826
PNG
(US9745289, Compound 2A | US9745289, Compound 2B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N
Show InChI InChI=1S/C18H15N3O3/c19-10-18(4-5-18)12-6-11(7-21-8-12)15-9-23-16-13(17(20)22)2-1-3-14(16)24-15/h1-3,6-8,15H,4-5,9H2,(H2,20,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 230n/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))
BDBM336826
PNG
(US9745289, Compound 2A | US9745289, Compound 2B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N
Show InChI InChI=1S/C18H15N3O3/c19-10-18(4-5-18)12-6-11(7-21-8-12)15-9-23-16-13(17(20)22)2-1-3-14(16)24-15/h1-3,6-8,15H,4-5,9H2,(H2,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 17n/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))
BDBM336826
PNG
(US9745289, Compound 2A | US9745289, Compound 2B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C1(CC1)C#N
Show InChI InChI=1S/C18H15N3O3/c19-10-18(4-5-18)12-6-11(7-21-8-12)15-9-23-16-13(17(20)22)2-1-3-14(16)24-15/h1-3,6-8,15H,4-5,9H2,(H2,20,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 60n/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