Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 1298   

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))	BDBM10882 (6-ethoxy-1,3-benzothiazole-2-sulfonamide | CHEMBL1...) Show SMILES CCOc1ccc2nc(sc2c1)S(N)(=O)=O Show InChI InChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM50043906 (CHEMBL269001 | Dorzolamide | MK-507 | US10172837, ...) Show SMILES CCNC1CC(C)S(=O)(=O)c2sc(cc12)S(N)(=O)=O Show InChI InChI=1S/C10H16N2O4S3/c1-3-12-8-4-6(2)18(13,14)10-7(8)5-9(17-10)19(11,15)16/h5-6,8,12H,3-4H2,1-2H3,(H2,11,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					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 US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM315269 (US10172837, Methazolamide) Show SMILES CC(=O)\N=c1/sc(nn1C)S(N)(=O)=O Show InChI InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair				3D Structure (crystal)
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM10888 (1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...) Show SMILES NS(=O)(=O)Cc1noc2ccccc12 Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)	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 US Patent	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM10883 (4,5-dichlorobenzene-1,3-disulfonamide | CHEMBL17 |...) Show SMILES NS(=O)(=O)c1cc(Cl)c(Cl)c(c1)S(N)(=O)=O Show InChI InChI=1S/C6H6Cl2N2O4S2/c7-4-1-3(15(9,11)12)2-5(6(4)8)16(10,13)14/h1-2H,(H2,9,11,12)(H2,10,13,14)	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	DrugBank US Patent	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM11638 (CHEMBL26 | Compound 7 | N-[(1-ethylpyrrolidin-2-yl...) Show SMILES CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O Show InChI InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM25902 (4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbe...) Show SMILES NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl Show InChI InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)	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	US Patent	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM25900 (2-chloro-5-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindo...) Show SMILES NS(=O)(=O)c1cc(ccc1Cl)C1(O)NC(=O)c2ccccc12 Show InChI InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents	US Patent	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM10855 (2-aminobenzene-1-sulfonamide | CHEMBL6705 | US1017...) Show SMILES Nc1ccccc1S(N)(=O)=O Show InChI InChI=1S/C6H8N2O2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H,7H2,(H2,8,9,10)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	US Patent	n/a	n/a	295	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair
Carbonic anhydrase 1 (Homo sapiens (Human))	BDBM39351 (CHLOROTHIAZIDE | MLS000028398 | SMR000058429 | US1...) Show SMILES NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O |c:12| Show InChI InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Patents	US Patent	n/a	n/a	460	n/a	n/a	n/a	n/a	n/a	n/a
Naia Metabolic, Inc. US Patent					Assay Description Compounds which are CAIs are well known in the art, see for example, Pastorekova et al, Journal of Enzyme Inhibition and Medicinal Chemistry, 19(3), ...				US Patent US10172837 (2019) BindingDB Entry DOI: 10.7270/Q2VT1V5M
					More data for this Ligand-Target Pair