BDBM50028270 CHEMBL3342247

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

InChI Key: InChIKey=XWGMBFCMKKHXPR-LJIZCISZSA-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 = 50028270   

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))	BDBM50028270 (CHEMBL3342247) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCOS(N)(=O)=O |r| Show InChI InChI=1S/C16H26N2O14S2/c1-8(19)27-7-12-13(29-9(2)20)14(30-10(3)21)15(31-11(4)22)16(32-12)33(23,24)18-5-6-28-34(17,25)26/h12-16,18H,5-7H2,1-4H3,(H2,17,25,26)/t12-,13-,14+,15-,16+/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	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 carbonic anhydrase 12 by stopped-flow CO2 hydration assay				J Med Chem 57: 8635-45 (2014) Article DOI: 10.1021/jm5012935 BindingDB Entry DOI: 10.7270/Q2QF8VFT
					More data for this Ligand-Target Pair
Carbonic anhydrase 2 (Homo sapiens (Human))	BDBM50028270 (CHEMBL3342247) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCOS(N)(=O)=O |r| Show InChI InChI=1S/C16H26N2O14S2/c1-8(19)27-7-12-13(29-9(2)20)14(30-10(3)21)15(31-11(4)22)16(32-12)33(23,24)18-5-6-28-34(17,25)26/h12-16,18H,5-7H2,1-4H3,(H2,17,25,26)/t12-,13-,14+,15-,16+/m1/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	94	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 carbonic anhydrase 2 by stopped-flow CO2 hydration assay				J Med Chem 57: 8635-45 (2014) Article DOI: 10.1021/jm5012935 BindingDB Entry DOI: 10.7270/Q2QF8VFT
					More data for this Ligand-Target Pair
Carbonic anhydrase 9 (Homo sapiens (Human))	BDBM50028270 (CHEMBL3342247) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCOS(N)(=O)=O |r| Show InChI InChI=1S/C16H26N2O14S2/c1-8(19)27-7-12-13(29-9(2)20)14(30-10(3)21)15(31-11(4)22)16(32-12)33(23,24)18-5-6-28-34(17,25)26/h12-16,18H,5-7H2,1-4H3,(H2,17,25,26)/t12-,13-,14+,15-,16+/m1/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	215	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 carbonic anhydrase 9 by stopped-flow CO2 hydration assay				J Med Chem 57: 8635-45 (2014) Article DOI: 10.1021/jm5012935 BindingDB Entry DOI: 10.7270/Q2QF8VFT
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50028270 (CHEMBL3342247) Show SMILES CC(=O)OC[C@H]1O[C@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)S(=O)(=O)NCCOS(N)(=O)=O |r| Show InChI InChI=1S/C16H26N2O14S2/c1-8(19)27-7-12-13(29-9(2)20)14(30-10(3)21)15(31-11(4)22)16(32-12)33(23,24)18-5-6-28-34(17,25)26/h12-16,18H,5-7H2,1-4H3,(H2,17,25,26)/t12-,13-,14+,15-,16+/m1/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	1.05E+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 carbonic anhydrase 1 by stopped-flow CO2 hydration assay				J Med Chem 57: 8635-45 (2014) Article DOI: 10.1021/jm5012935 BindingDB Entry DOI: 10.7270/Q2QF8VFT
					More data for this Ligand-Target Pair