Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50046334   

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))	BDBM50106422 (CHEMBL3601892) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccs2)n1C1CCCCC1 Show InChI InChI=1S/C19H21N3O2S3/c20-27(23,24)16-10-8-14(9-11-16)21-19-22(15-5-2-1-3-6-15)17(13-26-19)18-7-4-12-25-18/h4,7-13,15H,1-3,5-6H2,(H2,20,23,24)/b21-19-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106423 (CHEMBL3601891) Show SMILES COc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1C1CCCCC1 Show InChI InChI=1S/C22H25N3O3S2/c1-28-19-11-7-16(8-12-19)21-15-29-22(25(21)18-5-3-2-4-6-18)24-17-9-13-20(14-10-17)30(23,26)27/h7-15,18H,2-6H2,1H3,(H2,23,26,27)/b24-22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	174	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM10880 (AZA | AZA2 | AZM acetazolamide | Acerazolamide, AA...) Show SMILES CC(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	250	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106416 (CHEMBL3601887) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(F)cc2F)n1C1CCCCC1 Show InChI InChI=1S/C21H21F2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	838	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106420 (CHEMBL3601885) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2Cl)n1C1CCCCC1 Show InChI InChI=1S/C21H21Cl2N3O2S2/c22-14-6-11-18(19(23)12-14)20-13-29-21(26(20)16-4-2-1-3-5-16)25-15-7-9-17(10-8-15)30(24,27)28/h6-13,16H,1-5H2,(H2,24,27,28)/b25-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106414 (CHEMBL3601882) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Cl)cc2)n1C1CCCCC1 Show InChI InChI=1S/C21H22ClN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.58E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106424 (CHEMBL3601890) Show SMILES Cc1ccc(cc1)-c1cs\c(=N/c2ccc(cc2)S(N)(=O)=O)n1C1CCCCC1 Show InChI InChI=1S/C22H25N3O2S2/c1-16-7-9-17(10-8-16)21-15-28-22(25(21)19-5-3-2-4-6-19)24-18-11-13-20(14-12-18)29(23,26)27/h7-15,19H,2-6H2,1H3,(H2,23,26,27)/b24-22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.59E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106412 (CHEMBL3601884) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2cccc(c2)[N+]([O-])=O)n1C1CCCCC1 Show InChI InChI=1S/C21H22N4O4S2/c22-31(28,29)19-11-9-16(10-12-19)23-21-24(17-6-2-1-3-7-17)20(14-30-21)15-5-4-8-18(13-15)25(26)27/h4-5,8-14,17H,1-3,6-7H2,(H2,22,28,29)/b23-21-	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	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106418 (CHEMBL3601889) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)-c2ccccc2)n1C1CCCCC1 Show InChI InChI=1S/C27H27N3O2S2/c28-34(31,32)25-17-15-23(16-18-25)29-27-30(24-9-5-2-6-10-24)26(19-33-27)22-13-11-21(12-14-22)20-7-3-1-4-8-20/h1,3-4,7-8,11-19,24H,2,5-6,9-10H2,(H2,28,31,32)/b29-27-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.93E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106413 (CHEMBL3601883) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(F)cc2)n1C1CCCCC1 Show InChI InChI=1S/C21H22FN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106417 (CHEMBL3601888) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)[N+]([O-])=O)n1C1CCCCC1 Show InChI InChI=1S/C21H22N4O4S2/c22-31(28,29)19-12-8-16(9-13-19)23-21-24(17-4-2-1-3-5-17)20(14-30-21)15-6-10-18(11-7-15)25(26)27/h6-14,17H,1-5H2,(H2,22,28,29)/b23-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106419 (CHEMBL3601886) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(cc2)C#N)n1C1CCCCC1 Show InChI InChI=1S/C22H22N4O2S2/c23-14-16-6-8-17(9-7-16)21-15-29-22(26(21)19-4-2-1-3-5-19)25-18-10-12-20(13-11-18)30(24,27)28/h6-13,15,19H,1-5H2,(H2,24,27,28)/b25-22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.19E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106421 (CHEMBL3601893) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccccc2)n1C1CCCCC1 Show InChI InChI=1S/C21H23N3O2S2/c22-28(25,26)19-13-11-17(12-14-19)23-21-24(18-9-5-2-6-10-18)20(15-27-21)16-7-3-1-4-8-16/h1,3-4,7-8,11-15,18H,2,5-6,9-10H2,(H2,22,25,26)/b23-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50106415 (CHEMBL3601881) Show SMILES NS(=O)(=O)c1ccc(cc1)\N=c1/scc(-c2ccc(Br)cc2)n1C1CCCCC1 Show InChI InChI=1S/C21H22BrN3O2S2/c22-16-8-6-15(7-9-16)20-14-28-21(25(20)18-4-2-1-3-5-18)24-17-10-12-19(13-11-17)29(23,26)27/h6-14,18H,1-5H2,(H2,23,26,27)/b24-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Cagliari Curated by ChEMBL					Assay Description Inhibition of human carbonic anhydrase-1				Bioorg Med Chem Lett 25: 3281-4 (2015) Article DOI: 10.1016/j.bmcl.2015.05.076 BindingDB Entry DOI: 10.7270/Q2RB76CZ
					More data for this Ligand-Target Pair