Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase XIAP' and Ligand = 'BDBM50441806'   

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 (Homo sapiens (Human))	BDBM50441806 (CHEMBL2436226 | US9422331, 32) Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of XIAP-BIR2 domain (unknown origin)				J Med Chem 63: 7957-7985 (2020) Article DOI: 10.1021/acs.jmedchem.9b01451 BindingDB Entry DOI: 10.7270/Q2QN6BBK
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50441806 (CHEMBL2436226 | US9422331, 32) Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...				J Med Chem 56: 7788-803 (2013) Article DOI: 10.1021/jm400732v BindingDB Entry DOI: 10.7270/Q2M32X6V
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50441806 (CHEMBL2436226 | US9422331, 32) Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.08E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...				J Med Chem 56: 7788-803 (2013) Article DOI: 10.1021/jm400732v BindingDB Entry DOI: 10.7270/Q2M32X6V
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50441806 (CHEMBL2436226 | US9422331, 32) Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of XIAP-BIR3 domain (unknown origin)				J Med Chem 63: 7957-7985 (2020) Article DOI: 10.1021/acs.jmedchem.9b01451 BindingDB Entry DOI: 10.7270/Q2QN6BBK
					More data for this Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (Homo sapiens (Human))	BDBM50441806 (CHEMBL2436226 | US9422331, 32) Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O3/c1-17-10-12-22-8-6-7-9-23(22)24(17)16-33-25-13-11-21(15-30)14-26(25)34(20(4)35)19(3)27(29(33)37)32-28(36)18(2)31-5/h6-14,18-19,27,31H,16H2,1-5H3,(H,32,36)/t18-,19-,27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	262	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of GST-tagged full length XIAP BIR2 domain-mediated caspase 3/7 cleavage in human HeLa S3 cell lysates assessed as cleavage of Ac-DEVD-AFC...				J Med Chem 56: 7788-803 (2013) Article DOI: 10.1021/jm400732v BindingDB Entry DOI: 10.7270/Q2M32X6V
					More data for this Ligand-Target Pair