BDBM50023596 CHEMBL3329925

SMILES: COc1ccc(\C=C\C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC

InChI Key: InChIKey=CQWULWJFLMNGEK-QQAJUQDVSA-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 = 50023596   

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 12 (Homo sapiens (Human))	BDBM50023596 (CHEMBL3329925) Show SMILES COc1ccc(\C=C\C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC |r| Show InChI InChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25-,26+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de La Plata Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 5308-14 (2014) Article DOI: 10.1016/j.bmc.2014.07.052 BindingDB Entry DOI: 10.7270/Q2QZ2CKQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50023596 (CHEMBL3329925) Show SMILES COc1ccc(\C=C\C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC |r| Show InChI InChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25-,26+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	629	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de La Plata Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 5308-14 (2014) Article DOI: 10.1016/j.bmc.2014.07.052 BindingDB Entry DOI: 10.7270/Q2QZ2CKQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50023596 (CHEMBL3329925) Show SMILES COc1ccc(\C=C\C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC |r| Show InChI InChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	773	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de La Plata Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 5308-14 (2014) Article DOI: 10.1016/j.bmc.2014.07.052 BindingDB Entry DOI: 10.7270/Q2QZ2CKQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50023596 (CHEMBL3329925) Show SMILES COc1ccc(\C=C\C(=O)C[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1OC |r| Show InChI InChI=1S/C26H32O12/c1-14(27)34-13-23-25(36-16(3)29)26(37-17(4)30)24(35-15(2)28)22(38-23)12-19(31)9-7-18-8-10-20(32-5)21(11-18)33-6/h7-11,22-26H,12-13H2,1-6H3/b9-7+/t22-,23+,24-,25-,26+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universidad Nacional de La Plata Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem 22: 5308-14 (2014) Article DOI: 10.1016/j.bmc.2014.07.052 BindingDB Entry DOI: 10.7270/Q2QZ2CKQ
					More data for this Ligand-Target Pair