BDBM50097307 CHEMBL408856::[[2-(Carboxymethyl-{2-[carboxymethyl-(2-sulfamoyl-benzothiazol-6-yloxycarbonylmethyl)-amino]-ethyl}-amino)-ethyl]-(2-sulfamoyl-benzothiazol-6-yloxycarbonylmethyl)-amino]-acetic acid

SMILES: NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1

InChI Key: InChIKey=BWFWKLRLHQZLAB-UHFFFAOYSA-N

Data: 9 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 9 hits for monomerid = 50097307   

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))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.5	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 Inhibitory activity against Human carbonic anhydrase II				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	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 Inhibitory activity against Human carbonic anhydrase II				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Curated by ChEMBL					Assay Description Inhibition of cloned isozyme, human carbonic anhydrase II				Bioorg Med Chem Lett 11: 575-82 (2001) BindingDB Entry DOI: 10.7270/Q2KW5GJQ
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic Anhydrase IV (Bos taurus (bovine))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4	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 Inhibitory activity against bovine carbonic anhydrase IV				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair
Carbonic anhydrase 4 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Curated by ChEMBL					Assay Description Inhibition of cloned isozyme, human carbonic anhydrase IV				Bioorg Med Chem Lett 11: 575-82 (2001) BindingDB Entry DOI: 10.7270/Q2KW5GJQ
					More data for this Ligand-Target Pair
Carbonic Anhydrase IV (Bos taurus (bovine))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5	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 Inhibitory activity against bovine carbonic anhydrase IV				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	16	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 Inhibitory activity against Human carbonic anhydrase I				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi Curated by ChEMBL					Assay Description Inhibition of cloned isozyme, human carbonic anhydrase I				Bioorg Med Chem Lett 11: 575-82 (2001) BindingDB Entry DOI: 10.7270/Q2KW5GJQ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50097307 (CHEMBL408856 | [[2-(Carboxymethyl-{2-[carboxymethy...) Show SMILES NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CCN(CC(O)=O)CC(=O)Oc3ccc4nc(sc4c3)S(N)(=O)=O)CC(O)=O)CC(O)=O)cc2s1 Show InChI InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	21	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 Inhibitory activity against Human carbonic anhydrase I				J Med Chem 45: 1466-76 (2002) BindingDB Entry DOI: 10.7270/Q2N29XN9
					More data for this Ligand-Target Pair