Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 1673   

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
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13142 ((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...) Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C20H30N4O3/c1-13(2)17(23-18(25)14(3)21)20(27)24-11-7-10-16(24)19(26)22-12-15-8-5-4-6-9-15/h4-6,8-9,13-14,16-17H,7,10-12,21H2,1-3H3,(H,22,26)(H,23,25)/t14-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	290	-36.9	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13210 ((3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-(diphenyl...) Show SMILES CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C26H32N4O3/c1-2-20(27)24(31)28-21-15-13-19-14-16-22(30(19)26(21)33)25(32)29-23(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-23H,2,13-16,27H2,1H3,(H,28,31)(H,29,32)/t19-,20-,21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	350	-36.5	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13200 ((2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-aminopropanamid...) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O |r| Show InChI InChI=1S/C19H35N5O4/c1-6-11(4)15(16(21)25)23-18(27)13-8-7-9-24(13)19(28)14(10(2)3)22-17(26)12(5)20/h10-15H,6-9,20H2,1-5H3,(H2,21,25)(H,22,26)(H,23,27)/t11-,12-,13-,14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	580	-35.2	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13204 ((3S,6S,8aS)-6-[(2S)-2-aminobutanamido]-N-benzyl-5-...) Show SMILES CC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C20H28N4O3/c1-2-15(21)18(25)23-16-10-8-14-9-11-17(24(14)20(16)27)19(26)22-12-13-6-4-3-5-7-13/h3-7,14-17H,2,8-12,21H2,1H3,(H,22,26)(H,23,25)/t14-,15-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	1.41E+3	-33.1	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13209 ((3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-N-(dipheny...) Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r| Show InChI InChI=1S/C25H30N4O3/c1-16(26)23(30)27-20-14-12-19-13-15-21(29(19)25(20)32)24(31)28-22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19-22H,12-15,26H2,1H3,(H,27,30)(H,28,31)/t16-,19-,20-,21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.33E+3	-31.8	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13202 ((3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-N-benzyl-5...) Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C19H26N4O3/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24)/t12-,14-,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	4.47E+3	-30.2	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13208 ((3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-5-oxo-N-(2...) Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NCCc1ccccc1 |r| Show InChI InChI=1S/C20H28N4O3/c1-13(21)18(25)23-16-9-7-15-8-10-17(24(15)20(16)27)19(26)22-12-11-14-5-3-2-4-6-14/h2-6,13,15-17H,7-12,21H2,1H3,(H,22,26)(H,23,25)/t13-,15-,16-,17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	2.24E+4	-26.3	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13206 ((3S,6S,8aS)-6-[(2S)-2-amino-3-methylbutanamido]-N-...) Show SMILES CC(C)[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C21H30N4O3/c1-13(2)18(22)20(27)24-16-10-8-15-9-11-17(25(15)21(16)28)19(26)23-12-14-6-4-3-5-7-14/h3-7,13,15-18H,8-12,22H2,1-2H3,(H,23,26)(H,24,27)/t15-,16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	4.31E+4	-24.7	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13207 ((3S,6S,8aS)-6-[(2S)-2-aminopropanamido]-5-oxo-N-ph...) Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)Nc1ccccc1 |r| Show InChI InChI=1S/C18H24N4O3/c1-11(19)16(23)21-14-9-7-13-8-10-15(22(13)18(14)25)17(24)20-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10,19H2,1H3,(H,20,24)(H,21,23)/t11-,13-,14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13203 ((3S,6S,8aR)-6-[(2S)-2-aminopropanamido]-N-benzyl-5...) Show SMILES C[C@H](N)C(=O)N[C@H]1CC[C@@H]2CC[C@H](N2C1=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C19H26N4O3/c1-12(20)17(24)22-15-9-7-14-8-10-16(23(14)19(15)26)18(25)21-11-13-5-3-2-4-6-13/h2-6,12,14-16H,7-11,20H2,1H3,(H,21,25)(H,22,24)/t12-,14+,15-,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP [241-356] (Homo sapiens (Human))	BDBM13205 ((3S,6S,8aS)-6-[(2S)-2-aminopentanamido]-N-benzyl-5...) Show SMILES CCC[C@H](N)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)NCc1ccccc1 |r| Show InChI InChI=1S/C21H30N4O3/c1-2-6-16(22)19(26)24-17-11-9-15-10-12-18(25(15)21(17)28)20(27)23-13-14-7-4-3-5-8-14/h3-5,7-8,15-18H,2,6,9-13,22H2,1H3,(H,23,27)(H,24,26)/t15-,16-,17-,18-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
University of Michigan					Assay Description A quantitative in vitro binding assay using the fluorescence polarization (FP) based method was developed and used to determine the binding affinity ...				J Med Chem 47: 4147-50 (2004) Article DOI: 10.1021/jm0499108 BindingDB Entry DOI: 10.7270/Q2028PSX
					More data for this Ligand-Target Pair