BDBM50428387 CHEMBL2333956

SMILES: OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12

InChI Key: InChIKey=CLIRKOSWLQJQNH-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 = 50428387   

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 14 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	710	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 12 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	730	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50428387 (CHEMBL2333956) Show SMILES OC(=O)c1cc(ccc1NC(=S)NCCc1ccc(O)c(O)c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12 Show InChI InChI=1S/C29H22N2O7S/c32-17-3-5-19-25(13-17)38-26-14-18(33)4-6-20(26)27(19)16-2-7-22(21(12-16)28(36)37)31-29(39)30-10-9-15-1-8-23(34)24(35)11-15/h1-8,11-14,32,34-35H,9-10H2,(H,36,37)(H2,30,31,39)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Firenze Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay				Bioorg Med Chem 21: 1564-9 (2013) Article DOI: 10.1016/j.bmc.2012.05.019 BindingDB Entry DOI: 10.7270/Q29888CF
					More data for this Ligand-Target Pair