Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 2649   

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
Adenosine deaminase (Homo sapiens (Human))	BDBM22925 ((8R)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxol...) Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2[C@H](O)CNC=Nc12 |c:17| Show InChI InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	0.0330	-59.2	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22926 (3-(6-amino-9H-purin-9-yl)nonan-2-ol | EHNA | Eryth...) Show SMILES CCCCCCC(C(C)O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	37	-42.0	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22917 (1-(1-hydroxy-4-phenylbutan-2-yl)-1H-imidazole-4-ca...) Show SMILES NC(=O)c1cn(cn1)C(CO)CCc1ccccc1 Show InChI InChI=1S/C14H17N3O2/c15-14(19)13-8-17(10-16-13)12(9-18)7-6-11-4-2-1-3-5-11/h1-5,8,10,12,18H,6-7,9H2,(H2,15,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	5.90E+3	-29.5	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine deaminase (Homo sapiens (Human))	BDBM22921 (1-(2-hydroxy-1-phenylethyl)-1H-imidazole-4-carboxa...) Show SMILES NC(=O)c1cn(cn1)C(CO)c1ccccc1 Show InChI InChI=1S/C12H13N3O2/c13-12(17)10-6-15(8-14-10)11(7-16)9-4-2-1-3-5-9/h1-6,8,11,16H,7H2,(H2,13,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	5.40E+4	-24.1	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22923 (imidazole-4-carboxylate compound, 5 | methyl 1-(2-...) Show SMILES COC(=O)c1cn(cn1)C(CO)c1ccccc1 Show InChI InChI=1S/C13H14N2O3/c1-18-13(17)11-7-15(9-14-11)12(8-16)10-5-3-2-4-6-10/h2-7,9,12,16H,8H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22922 (1-(2-hydroxy-1-phenylethyl)-1H-imidazole-4-carboxy...) Show SMILES OCC(c1ccccc1)n1cnc(c1)C(O)=O Show InChI InChI=1S/C12H12N2O3/c15-7-11(9-4-2-1-3-5-9)14-6-10(12(16)17)13-8-14/h1-6,8,11,15H,7H2,(H,16,17)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair
Adenosine deaminase (Homo sapiens (Human))	BDBM22924 (2-[4-(hydroxymethyl)-1H-imidazol-1-yl]-2-phenyleth...) Show SMILES OCC(c1ccccc1)n1cnc(CO)c1 Show InChI InChI=1S/C12H14N2O2/c15-7-11-6-14(9-13-11)12(8-16)10-4-2-1-3-5-10/h1-6,9,12,15-16H,7-8H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Fujisawa Pharmaceutical Co., Ltd.					Assay Description The reaction velocity was measured by change in absorbance at 265nm (A265) resulting from the deamination of adenosine. The reaction was started by a...				Bioorg Med Chem Lett 13: 1115-8 (2003) Article DOI: 10.1016/S0960-894X(03)00026-X BindingDB Entry DOI: 10.7270/Q29Z936D
					More data for this Ligand-Target Pair