BDBM50363502 CHEMBL1946178

SMILES: COc1cc(CC2CCCCC2OC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)c(Br)c(Br)c1OC

InChI Key: InChIKey=XRIPWOSGXFVJPA-UHFFFAOYSA-N

Data: 4 KI

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 = 50363502   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50363502 (CHEMBL1946178) Show SMILES COc1cc(CC2CCCCC2OC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)c(Br)c(Br)c1OC Show InChI InChI=1S/C22H22Br2N2O8/c1-32-18-10-13(19(23)20(24)21(18)33-2)7-12-5-3-4-6-17(12)34-22(27)14-8-15(25(28)29)11-16(9-14)26(30)31/h8-12,17H,3-7H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	840	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Artvin£oruh University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylacetate as substrate				Bioorg Med Chem Lett 22: 1352-7 (2012) Article DOI: 10.1016/j.bmcl.2011.12.069 BindingDB Entry DOI: 10.7270/Q2WH2QF4
					More data for this Ligand-Target Pair
Carbonic anhydrase 6 (CA-VI) (Homo sapiens (Human))	BDBM50363502 (CHEMBL1946178) Show SMILES COc1cc(CC2CCCCC2OC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)c(Br)c(Br)c1OC Show InChI InChI=1S/C22H22Br2N2O8/c1-32-18-10-13(19(23)20(24)21(18)33-2)7-12-5-3-4-6-17(12)34-22(27)14-8-15(25(28)29)11-16(9-14)26(30)31/h8-12,17H,3-7H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	960	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Artvin£oruh University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylacetate as substrate				Bioorg Med Chem Lett 22: 1352-7 (2012) Article DOI: 10.1016/j.bmcl.2011.12.069 BindingDB Entry DOI: 10.7270/Q2WH2QF4
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50363502 (CHEMBL1946178) Show SMILES COc1cc(CC2CCCCC2OC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)c(Br)c(Br)c1OC Show InChI InChI=1S/C22H22Br2N2O8/c1-32-18-10-13(19(23)20(24)21(18)33-2)7-12-5-3-4-6-17(12)34-22(27)14-8-15(25(28)29)11-16(9-14)26(30)31/h8-12,17H,3-7H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.12E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Artvin£oruh University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate				Bioorg Med Chem Lett 22: 1352-7 (2012) Article DOI: 10.1016/j.bmcl.2011.12.069 BindingDB Entry DOI: 10.7270/Q2WH2QF4
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50363502 (CHEMBL1946178) Show SMILES COc1cc(CC2CCCCC2OC(=O)c2cc(cc(c2)[N+]([O-])=O)[N+]([O-])=O)c(Br)c(Br)c1OC Show InChI InChI=1S/C22H22Br2N2O8/c1-32-18-10-13(19(23)20(24)21(18)33-2)7-12-5-3-4-6-17(12)34-22(27)14-8-15(25(28)29)11-16(9-14)26(30)31/h8-12,17H,3-7H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Artvin£oruh University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylacetate as substrate				Bioorg Med Chem Lett 22: 1352-7 (2012) Article DOI: 10.1016/j.bmcl.2011.12.069 BindingDB Entry DOI: 10.7270/Q2WH2QF4
					More data for this Ligand-Target Pair