Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50046552   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50118208 (CHEMBL3613283) Show SMILES CC(=O)O[C@@H]1[C@@H](COP2(=O)OCc3ccccc3O2)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C27H29N4O13PS/c1-15(32)40-24-23(14-39-45(35)38-13-19-6-4-5-7-22(19)44-45)43-27(26(42-17(3)34)25(24)41-16(2)33)31-12-21(29-30-31)18-8-10-20(11-9-18)46(28,36)37/h4-12,23-27H,13-14H2,1-3H3,(H2,28,36,37)/t23-,24-,25+,26-,27-,45?/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	437	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 carbonic anhydrase-1 by stopped-flow CO2 hydration assay				J Med Chem 58: 7580-90 (2015) Article DOI: 10.1021/acs.jmedchem.5b01228 BindingDB Entry DOI: 10.7270/Q2QC0591
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50118207 (CHEMBL3613284) Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)n1cc(nn1)-c1ccc(cc1)S(N)(=O)=O |r| Show InChI InChI=1S/C34H49N4O15PS3/c1-20(39)50-27-26(19-49-54(44,47-14-16-55-31(42)33(4,5)6)48-15-17-56-32(43)34(7,8)9)53-30(29(52-22(3)41)28(27)51-21(2)40)38-18-25(36-37-38)23-10-12-24(13-11-23)57(35,45)46/h10-13,18,26-30H,14-17,19H2,1-9H3,(H2,35,45,46)/t26-,27-,28+,29-,30-/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	528	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 carbonic anhydrase-1 by stopped-flow CO2 hydration assay				J Med Chem 58: 7580-90 (2015) Article DOI: 10.1021/acs.jmedchem.5b01228 BindingDB Entry DOI: 10.7270/Q2QC0591
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50118192 (CHEMBL3613286) Show SMILES NS(=O)(=O)c1ccc(cc1)-c1cn(nn1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C14H19N4O10PS/c15-30(25,26)8-3-1-7(2-4-8)9-5-18(17-16-9)14-13(21)12(20)11(19)10(28-14)6-27-29(22,23)24/h1-5,10-14,19-21H,6H2,(H2,15,25,26)(H2,22,23,24)/t10-,11-,12+,13-,14-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	564	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 carbonic anhydrase-1 by stopped-flow CO2 hydration assay				J Med Chem 58: 7580-90 (2015) Article DOI: 10.1021/acs.jmedchem.5b01228 BindingDB Entry DOI: 10.7270/Q2QC0591
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50118206 (CHEMBL3613285) Show SMILES CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O[C@H]([C@H](OC(C)=O)[C@H]1OC(C)=O)S(N)(=O)=O |r| Show InChI InChI=1S/C26H44NO15PS3/c1-15(28)39-19-18(42-22(46(27,34)35)21(41-17(3)30)20(19)40-16(2)29)14-38-43(33,36-10-12-44-23(31)25(4,5)6)37-11-13-45-24(32)26(7,8)9/h18-22H,10-14H2,1-9H3,(H2,27,34,35)/t18-,19-,20+,21-,22+/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	860	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 carbonic anhydrase-1 by stopped-flow CO2 hydration assay				J Med Chem 58: 7580-90 (2015) Article DOI: 10.1021/acs.jmedchem.5b01228 BindingDB Entry DOI: 10.7270/Q2QC0591
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50118209 (CHEMBL3613287) Show SMILES NS(=O)(=O)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H]1O |r| Show InChI InChI=1S/C6H14NO10PS/c7-19(14,15)6-5(10)4(9)3(8)2(17-6)1-16-18(11,12)13/h2-6,8-10H,1H2,(H2,7,14,15)(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	922	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 carbonic anhydrase-1 by stopped-flow CO2 hydration assay				J Med Chem 58: 7580-90 (2015) Article DOI: 10.1021/acs.jmedchem.5b01228 BindingDB Entry DOI: 10.7270/Q2QC0591
					More data for this Ligand-Target Pair