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BDBM336922 US9745289, Compound 49AA::US9745289, Compound 49AB::US9745289, Compound 49BA

SMILES: NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F

InChI Key: InChIKey=RTMHPDMWIWHSCO-UHFFFAOYSA-N

Data: 8 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 8 hits for monomerid = 336922   
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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 90n/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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 3.20E+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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 1.10E+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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 66n/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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.50E+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
Cytochrome P450 11B2 (CYP11B2)


(Homo sapiens (Human))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 15n/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))
BDBM336922
PNG
(US9745289, Compound 49AA | US9745289, Compound 49A...)
Show SMILES NC(=O)c1cccc2OC(COc12)c1cncc(c1)C(O)C(F)(F)F
Show InChI InChI=1S/C16H13F3N2O4/c17-16(18,19)14(22)9-4-8(5-21-6-9)12-7-24-13-10(15(20)23)2-1-3-11(13)25-12/h1-6,12,14,22H,7H2,(H2,20,23)
PDB

KEGG

UniProtKB/SwissProt

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