BDBM50117670 CHEMBL3613776

SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=BDKQEENATAIJAQ-UHFFFAOYSA-N

Data: 5 KI

PDB links: 1 PDB ID matches this monomer.

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 5 hits for monomerid = 50117670   

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))	BDBM50117670 (CHEMBL3613776) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of human recombinant full length carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 102: 223-32 (2015) Article DOI: 10.1016/j.ejmech.2015.07.049 BindingDB Entry DOI: 10.7270/Q29888T8
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50117670 (CHEMBL3613776) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	6.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of human recombinant full length carbonic anhydrase 9 preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 102: 223-32 (2015) Article DOI: 10.1016/j.ejmech.2015.07.049 BindingDB Entry DOI: 10.7270/Q29888T8
					More data for this Ligand-Target Pair
Carbonic Anhydrase XIV (Homo sapiens (Human))	BDBM50117670 (CHEMBL3613776) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of human catalytic domain of carbonic anhydrase 14 preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 102: 223-32 (2015) Article DOI: 10.1016/j.ejmech.2015.07.049 BindingDB Entry DOI: 10.7270/Q29888T8
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50117670 (CHEMBL3613776) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of human recombinant full length carbonic anhydrase 1 preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 102: 223-32 (2015) Article DOI: 10.1016/j.ejmech.2015.07.049 BindingDB Entry DOI: 10.7270/Q29888T8
					More data for this Ligand-Target Pair
Carbonic anhydrase 7 (Homo sapiens (Human))	BDBM50117670 (CHEMBL3613776) Show SMILES COc1cc2CCN(Cc2cc1OC)C(=O)c1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	878	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Messina Curated by ChEMBL					Assay Description Inhibition of human recombinant full length carbonic anhydrase 7 preincubated for 15 mins by stopped-flow CO2 hydration assay				Eur J Med Chem 102: 223-32 (2015) Article DOI: 10.1016/j.ejmech.2015.07.049 BindingDB Entry DOI: 10.7270/Q29888T8
					More data for this Ligand-Target Pair