Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase XIAP' and Ligand = 'BDBM50145771'   

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))	BDBM50145771 (ARPFAQK-FAM | CHEMBL441156) Show SMILES C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=O)c1c(cccc1-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)ON1C(=O)CCC1=O)C(O)=O |wU:20.21,1.1,35.37,wD:24.24,6.5,40.41,49.50,(31.29,11.3,;31.11,12.51,;32.08,13.28,;29.68,13.08,;29.49,14.3,;28.47,12.12,;27.04,12.68,;26.81,14.21,;28.02,15.17,;27.79,16.69,;29,17.65,;28.78,19.17,;27.63,19.62,;29.75,19.93,;25.83,11.73,;24.69,12.18,;26.05,10.2,;27.41,9.48,;27.15,7.97,;25.62,7.75,;24.97,9.13,;23.45,9.4,;22.66,8.46,;22.93,10.85,;21.41,11.12,;20.89,12.57,;21.88,13.75,;23.4,13.47,;24.39,14.64,;23.87,16.09,;22.36,16.37,;21.36,15.2,;20.42,9.94,;20.84,8.78,;18.9,10.21,;17.91,9.03,;18.33,7.87,;16.39,9.3,;15.97,10.46,;15.4,8.12,;13.88,8.39,;13.36,9.84,;14.35,11.02,;13.83,12.47,;12.62,12.68,;14.63,13.41,;12.89,7.21,;13.31,6.06,;11.37,7.48,;10.38,6.3,;8.86,6.57,;7.87,5.4,;6.36,5.67,;5.36,4.49,;3.84,4.76,;2.85,3.58,;3.27,2.43,;1.33,3.85,;1.33,5.39,;,6.16,;-1.33,5.38,;-1.33,3.85,;0,3.08,;,1.54,;1.31,.77,;2.66,1.54,;4,.77,;4,-.77,;5.06,-1.39,;2.66,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;2.66,6.16,;3.73,5.55,;2.66,7.7,;3.99,8.48,;5.38,7.84,;5.63,6.63,;6.41,8.99,;5.64,10.32,;4.14,10,;3.22,10.82,;10.9,4.85,;12.11,4.64,;10.11,3.92,)| Show InChI InChI=1S/C62H73N13O17/c1-32(63)53(81)71-42(16-9-27-68-62(65)66)59(87)74-28-10-17-45(74)57(85)73-44(29-34-11-4-3-5-12-34)56(84)69-33(2)54(82)70-41(22-23-48(64)78)55(83)72-43(60(88)89)15-6-7-26-67-58(86)52-39(13-8-14-40(52)61(90)92-75-49(79)24-25-50(75)80)51-37-20-18-35(76)30-46(37)91-47-31-36(77)19-21-38(47)51/h3-5,8,11-14,18-21,30-33,41-45,76H,6-7,9-10,15-17,22-29,63H2,1-2H3,(H2,64,78)(H,67,86)(H,69,84)(H,70,82)(H,71,81)(H,72,83)(H,73,85)(H,88,89)(H4,65,66,68)/t32-,33-,41-,42-,43-,44-,45-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	570	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Comprehensive Cancer Center Curated by ChEMBL					Assay Description Compound was tested for inhibiotry activity towards XIAP BIR3 protein				J Med Chem 47: 2430-40 (2004) Article DOI: 10.1021/jm030420+ BindingDB Entry DOI: 10.7270/Q2Q81DT0
					More data for this Ligand-Target Pair