BDBM50428422 CHEMBL2334352

SMILES: COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C

InChI Key: InChIKey=FACFRLQKTLEDNI-UHFFFAOYSA-N

Data: 6 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 6 hits for monomerid = 50428422   

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 9 (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	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	670	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (CA XIII) (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.06E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	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	5.84E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	7.39E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50428422 (CHEMBL2334352) Show SMILES COc1ccc2ccc(=O)oc2c1C(COC(=O)c1cccnc1)C(C)=C Show InChI InChI=1S/C21H19NO5/c1-13(2)16(12-26-21(24)15-5-4-10-22-11-15)19-17(25-3)8-6-14-7-9-18(23)27-20(14)19/h4-11,16H,1,12H2,2-3H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1539-43 (2013) Article DOI: 10.1016/j.bmc.2012.07.021 BindingDB Entry DOI: 10.7270/Q2S75HNS
					More data for this Ligand-Target Pair