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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Abelson tyrosine-kinase 1 SH2 domain (ABL SH2)'   
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))
BDBM231647
PNG
(SSPIpYEDAA | pY421)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)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](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1/C41H62N9O20P/c1-5-19(2)32(49-38(62)29-7-6-14-50(29)40(64)28(18-52)48-34(58)24(42)17-51)39(63)47-26(15-22-8-10-23(11-9-22)70-71(67,68)69)37(61)45-25(12-13-30(53)54)35(59)46-27(16-31(55)56)36(60)43-20(3)33(57)44-21(4)41(65)66/h8-11,19-21,24-29,32,51-52H,5-7,12-18,42H2,1-4H3,(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,63)(H,48,58)(H,49,62)(H,53,54)(H,55,56)(H,65,66)(H2,67,68,69)/t19-,20-,21-,24-,25-,26-,27-,28-,29-,32-/s2
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.33E+3n/an/an/an/an/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)

More data for this
Ligand-Target Pair
Abelson tyrosine-kinase 1 SH2 domain (ABL SH2)


(Homo sapiens (Human))
BDBM231649
PNG
(EDDTpYDGYE | pY482)
Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OP(O)(O)=O)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1/C46H60N9O26P/c1-20(56)38(55-44(74)31(18-37(67)68)53-43(73)30(17-36(65)66)51-39(69)25(47)10-12-33(59)60)45(75)54-28(15-22-4-8-24(9-5-22)81-82(78,79)80)42(72)52-29(16-35(63)64)40(70)48-19-32(58)49-27(14-21-2-6-23(57)7-3-21)41(71)50-26(46(76)77)11-13-34(61)62/h2-9,20,25-31,38,56-57H,10-19,47H2,1H3,(H,48,70)(H,49,58)(H,50,71)(H,51,69)(H,52,72)(H,53,73)(H,54,75)(H,55,74)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,76,77)(H2,78,79,80)/t20-,25+,26+,27+,28+,29+,30+,31+,38+/s2
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a>6.19E+4n/an/an/an/an/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)

More data for this
Ligand-Target Pair
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
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 3.27E+3n/an/an/an/an/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)

More data for this
Ligand-Target Pair