BDBM50314546 CHEMBL1093297::N-4-(Aminosulfonyl)phenethyl-S-(2,2',3,3',4',6,6'-hepta-O-acetyl-1-thio-beta-lactosyl)sulfonamide

SMILES: CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O

InChI Key: InChIKey=GBEVGRPYGUOPQM-MEVVGGRJSA-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 = 50314546   

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))	BDBM50314546 (CHEMBL1093297 | N-4-(Aminosulfonyl)phenethyl-S-(2,...) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay				J Med Chem 53: 2913-26 (2010) Article DOI: 10.1021/jm901888x BindingDB Entry DOI: 10.7270/Q2DN460W
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50314546 (CHEMBL1093297 | N-4-(Aminosulfonyl)phenethyl-S-(2,...) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	56.2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay				J Med Chem 53: 2913-26 (2010) Article DOI: 10.1021/jm901888x BindingDB Entry DOI: 10.7270/Q2DN460W
					More data for this Ligand-Target Pair				3D Structure (docked)
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50314546 (CHEMBL1093297 | N-4-(Aminosulfonyl)phenethyl-S-(2,...) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	97	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay				J Med Chem 53: 2913-26 (2010) Article DOI: 10.1021/jm901888x BindingDB Entry DOI: 10.7270/Q2DN460W
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50314546 (CHEMBL1093297 | N-4-(Aminosulfonyl)phenethyl-S-(2,...) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)S(=O)(=O)NCCc1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C34H46N2O21S2/c1-16(37)48-14-25-27(50-18(3)39)29(51-19(4)40)31(53-21(6)42)33(55-25)57-28-26(15-49-17(2)38)56-34(32(54-22(7)43)30(28)52-20(5)41)59(46,47)36-13-12-23-8-10-24(11-9-23)58(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27+,28-,29+,30+,31-,32-,33+,34+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.46E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Griffith University Curated by ChEMBL					Assay Description Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay				J Med Chem 53: 2913-26 (2010) Article DOI: 10.1021/jm901888x BindingDB Entry DOI: 10.7270/Q2DN460W
					More data for this Ligand-Target Pair