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BDBM336918 US9745289, Compound 47A::US9745289, Compound 47B

SMILES: NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1

InChI Key: InChIKey=CTKRUEJKWHENOZ-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 = 336918   
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))
BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 110n/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))
BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.20E+3n/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))
BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 10n/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))
BDBM336918
PNG
(US9745289, Compound 47A | US9745289, Compound 47B)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(OC2CCOCC2)c1
Show InChI InChI=1S/C19H20N2O5/c20-19(22)15-2-1-3-16-18(15)24-11-17(26-16)12-8-14(10-21-9-12)25-13-4-6-23-7-5-13/h1-3,8-10,13,17H,4-7,11H2,(H2,20,22)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 8.50E+3n/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