BDBM50023599 CHEMBL3329921

SMILES: COc1cccc(\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)c1

InChI Key: InChIKey=GLVGAYUMPNRASM-ZTAORGAOSA-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 = 50023599   

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))	BDBM50023599 (CHEMBL3329921) Show SMILES COc1cccc(\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)c1 |r| Show InChI InChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)10-9-18-7-6-8-20(11-18)31-5/h6-11,21-25H,12-13H2,1-5H3/b10-9+/t21-,22+,23-,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	421	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))	BDBM50023599 (CHEMBL3329921) Show SMILES COc1cccc(\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)c1 |r| Show InChI InChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)10-9-18-7-6-8-20(11-18)31-5/h6-11,21-25H,12-13H2,1-5H3/b10-9+/t21-,22+,23-,24+,25+/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 Similars	Article PubMed	779	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 12 (Homo sapiens (Human))	BDBM50023599 (CHEMBL3329921) Show SMILES COc1cccc(\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)c1 |r| Show InChI InChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)10-9-18-7-6-8-20(11-18)31-5/h6-11,21-25H,12-13H2,1-5H3/b10-9+/t21-,22+,23-,24+,25+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	794	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 1 (Homo sapiens (Human))	BDBM50023599 (CHEMBL3329921) Show SMILES COc1cccc(\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)c1 |r| Show InChI InChI=1S/C25H30O11/c1-14(26)32-13-22-24(34-16(3)28)25(35-17(4)29)23(33-15(2)27)21(36-22)12-19(30)10-9-18-7-6-8-20(11-18)31-5/h6-11,21-25H,12-13H2,1-5H3/b10-9+/t21-,22+,23-,24+,25+/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 Similars	Article PubMed	5.67E+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