BDBM50428425 CHEMBL2334355

SMILES: COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O

InChI Key: InChIKey=JAYUXAMNSNMXCO-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 = 50428425   

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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.22E+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 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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.63E+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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.45E+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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.07E+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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.45E+4	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))	BDBM50428425 (CHEMBL2334355) Show SMILES COc1ccc(cc1O)-c1c2-c3cc(OC)c(OC)c(O)c3CCn2c2c1c1cc(OC)c(O)cc1oc2=O Show InChI InChI=1S/C29H25NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-6,9-12,31-33H,7-8H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	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