Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 354.2 BDBM336922

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 8 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	66	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B2, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair
Cytochrome P450 11B1, mitochondrial (Homo sapiens (Human))	BDBM336922 (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 antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/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) BindingDB Entry DOI: 10.7270/Q2NS0X12
					More data for this Ligand-Target Pair