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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Abelson tyrosine-kinase 1 SH2 domain (ABL SH2)' and Ligand = 'BDBM231648'   
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
Abelson tyrosine-kinase 1 SH2 domain (ABL SH2)


(Homo sapiens (Human))
BDBM231648
PNG
(SEPVpYETTE | pY466)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C45H68N9O23P/c1-20(2)34(51-40(67)30-6-5-17-54(30)44(71)27(12-15-32(60)61)48-37(64)25(46)19-55)41(68)50-29(18-23-7-9-24(10-8-23)77-78(74,75)76)39(66)47-26(11-14-31(58)59)38(65)52-36(22(4)57)43(70)53-35(21(3)56)42(69)49-28(45(72)73)13-16-33(62)63/h7-10,20-22,25-30,34-36,55-57H,5-6,11-19,46H2,1-4H3,(H,47,66)(H,48,64)(H,49,69)(H,50,68)(H,51,67)(H,52,65)(H,53,70)(H,58,59)(H,60,61)(H,62,63)(H,72,73)(H2,74,75,76)/t21-,22-,25+,26+,27+,28+,29+,30+,34+,35+,36+/s2
PDB

GoogleScholar
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.27E+3n/an/an/a7.25n/a



Yale University



Assay Description
SH2 domains were dialyzed into binding buffer (50 mM Hepes, pH 7.25, 150 mM NaCl, 0.01% Nonidet P-40, 5% glycerol) and a 30-μl volume serially d...


J Biol Chem 289: 19704-13 (2014)


Article DOI: 10.1074/jbc.M114.556480
BindingDB Entry DOI: 10.7270/Q2KW5DXT
More data for this
Ligand-Target Pair