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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bis(5'-adenosyl)-triphosphatase' and Ligand = 'BDBM50350514'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Bis(5'-adenosyl)-triphosphatase


(Homo sapiens (Human))		BDBM50350514
PNG
(CHEMBL1812068)
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)(COP(S)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)COP(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/C45H60N20O24P4S4/c46-33-21-37(54-9-50-33)62(13-58-21)41-29(70)25(66)17(86-41)1-78-90(74,94)82-5-45(6-83-91(75,95)79-2-18-26(67)30(71)42(87-18)63-14-59-22-34(47)51-10-55-38(22)63,7-84-92(76,96)80-3-19-27(68)31(72)43(88-19)64-15-60-23-35(48)52-11-56-39(23)64)8-85-93(77,97)81-4-20-28(69)32(73)44(89-20)65-16-61-24-36(49)53-12-57-40(24)65/h9-20,25-32,41-44,66-73H,1-8H2,(H,74,94)(H,75,95)(H,76,96)(H,77,97)(H2,46,50,54)(H2,47,51,55)(H2,48,52,56)(H2,49,53,57)/t17-,18-,19-,20-,25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45?,90?,91?,92?,93?/m1/s1
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Similars
Article
PubMed
 35n/an/an/an/an/an/an/an/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
More data for this
Ligand-Target Pair