Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase XIAP [241-356]' and Ligand = 'BDBM242604'   

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))	BDBM242604 ((S)—N—[(S)-5-(Adamantane-1-carbonyl)-1-(...) Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r,TLB:21:12:19:15.16.17,10:12:15:19.18.17,10:12:19:15.16.17,THB:21:16:19:12.20.13,20:12:15:19.18.17,20:18:15:12.21.13| Show InChI InChI=1S/C36H41BrN4O4/c1-21(38-2)33(42)39-29-20-41(35(44)36-16-22-12-23(17-36)14-24(13-22)18-36)31-7-5-4-6-30(31)40(34(29)43)19-28-27-10-9-26(37)15-25(27)8-11-32(28)45-3/h4-11,15,21-24,29,38H,12-14,16-20H2,1-3H3,(H,39,42)/t21-,22?,23?,24?,29-,36?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.59E+4	n/a	n/a	n/a	n/a	7.5	25
Hoffmann-La Roche Inc. US Patent					Assay Description Ten nanomolar of 6× Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...				US Patent US10053431 (2018) BindingDB Entry DOI: 10.7270/Q2W097X3
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