Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bis(5'-adenosyl)-triphosphatase' and Ligand = 'BDBM50350513'   

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
Bis(5'-adenosyl)-triphosphatase (Homo sapiens (Human))	BDBM50350513 (CHEMBL1812069) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(S)(=O)OCC(COP(S)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)OP(S)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C33H44N15O18P3S3/c34-25-16-28(40-6-37-25)46(9-43-16)31-22(52)19(49)13(63-31)3-60-67(55,70)58-1-12(66-69(57,72)62-5-15-21(51)24(54)33(65-15)48-11-45-18-27(36)39-8-42-30(18)48)2-59-68(56,71)61-4-14-20(50)23(53)32(64-14)47-10-44-17-26(35)38-7-41-29(17)47/h6-15,19-24,31-33,49-54H,1-5H2,(H,55,70)(H,56,71)(H,57,72)(H2,34,37,40)(H2,35,38,41)(H2,36,39,42)/t12?,13-,14-,15-,19-,20-,21-,22-,23-,24-,31-,32-,33-,67?,68?,69?/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Polish Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Fragile histidine triad prorein hydrolytic activity				Bioorg Med Chem 19: 5053-60 (2011) Article DOI: 10.1016/j.bmc.2011.06.028 BindingDB Entry DOI: 10.7270/Q28K79GM
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