Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for assayid = 4 entry = 50039249   

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 13 (Homo sapiens (Human))	BDBM11625 (2-N-(4-amino-3-chloro-5-fluorobenzene)-1,3,4-thiad...) Show SMILES Nc1c(F)cc(cc1Cl)S(=O)(=O)Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	0.700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 13 (Homo sapiens (Human))	BDBM11641 (1-N-(4-sulfamoylphenyl-ethyl)-2,4,6-trimethylpyrid...) Show SMILES Cc1cc(C)[n+](CCc2ccc(cc2)S(N)(=O)=O)c(C)c1 Show InChI InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (Homo sapiens (Human))	BDBM10868 (1,3,4-Thiadiazole-2-sulfonamide, 6 | 1,3,4-thiadia...) Show SMILES Nc1nnc(s1)S(N)(=O)=O Show InChI InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents	Article PubMed	79	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (Homo sapiens (Human))	BDBM11639 (4-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyraz...) Show SMILES Cc1ccc(cc1)-c1cc(nn1-c1ccc(cc1)S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (Homo sapiens (Human))	BDBM50108563 (Adamantane-1-carboxylic acid (5-sulfamoyl-[1,3,4]t...) Show SMILES NS(=O)(=O)c1nnc(NC(=O)C23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1 |TLB:18:17:20:12.13.14,18:13:20:19.17.16| Show InChI InChI=1S/C13H18N4O3S2/c14-22(19,20)12-17-16-11(21-12)15-10(18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H2,14,19,20)(H,15,16,18)/t7-,8+,9-,13?	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem Similars	Article PubMed	118	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair
Carbonic anhydrase 13 (Homo sapiens (Human))	BDBM50323341 (CHEMBL1209039) Show SMILES NS(=O)(=O)c1nnc(NC(=O)CC23CC4CC(CC(C4)C2)C3)s1 |TLB:11:12:15:19.18.17,THB:13:14:17:21.12.20,13:12:15.14.19:17,20:12:15:19.18.17,20:18:15:21.13.12| Show InChI InChI=1S/C14H20N4O3S2/c15-23(20,21)13-18-17-12(22-13)16-11(19)7-14-4-8-1-9(5-14)3-10(2-8)6-14/h8-10H,1-7H2,(H2,15,20,21)(H,16,17,19)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	147	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Florida Curated by ChEMBL					Assay Description Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-flow CO2 hydration assay				Bioorg Med Chem Lett 20: 4376-81 (2010) Article DOI: 10.1016/j.bmcl.2010.06.082 BindingDB Entry DOI: 10.7270/Q2C24XCB
					More data for this Ligand-Target Pair