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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 1638   
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
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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KEGG
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Article
PubMed
n/an/a 10n/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
A coupled-enzyme assay was used to quantify the ADP generated in the kinase reaction with S6 peptide (RRRLSSLRA) as the phosphoacceptorsubstrate.


J Biol Chem 280: 13728-34 (2005)


Article DOI: 10.1074/jbc.M413155200
BindingDB Entry DOI: 10.7270/Q2222S06
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM3175
PNG
(3-[1-[3-(Amidinothio)propyl]-3-indolyl]-4-(1-methy...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cn(CCCSC(N)=N)c3ccccc23)c2ccccc12 |t:4|
Show InChI InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)
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Article
PubMed
n/an/a 10n/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
A coupled-enzyme assay was used to quantify the ADP generated in the kinase reaction with S6 peptide (RRRLSSLRA) as the phosphoacceptorsubstrate.


J Biol Chem 280: 13728-34 (2005)


Article DOI: 10.1074/jbc.M413155200
BindingDB Entry DOI: 10.7270/Q2222S06
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM2683
PNG
(2-[1-(3-dimethylaminopropyl)-indol-3-yl]-3-(indol-...)
Show SMILES CN(C)CCCn1cc(C2=C(C(=O)NC2=O)c2c[nH]c3ccccc23)c2ccccc12 |t:9|
Show InChI InChI=1S/C25H24N4O2/c1-28(2)12-7-13-29-15-19(17-9-4-6-11-21(17)29)23-22(24(30)27-25(23)31)18-14-26-20-10-5-3-8-16(18)20/h3-6,8-11,14-15,26H,7,12-13H2,1-2H3,(H,27,30,31)
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Article
PubMed
n/an/a 150n/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
A coupled-enzyme assay was used to quantify the ADP generated in the kinase reaction with S6 peptide (RRRLSSLRA) as the phosphoacceptorsubstrate.


J Biol Chem 280: 13728-34 (2005)


Article DOI: 10.1074/jbc.M413155200
BindingDB Entry DOI: 10.7270/Q2222S06
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM6760
PNG
((+)-K-252a | CHEMBL281948 | K-252a | methyl (15S,1...)
Show SMILES COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r|
Show InChI InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18?,26-,27-/m0/s1
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Article
PubMed
n/an/a 150n/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
A coupled-enzyme assay was used to quantify the ADP generated in the kinase reaction with S6 peptide (RRRLSSLRA) as the phosphoacceptorsubstrate.


J Biol Chem 280: 13728-34 (2005)


Article DOI: 10.1074/jbc.M413155200
BindingDB Entry DOI: 10.7270/Q2222S06
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase pim-1


(Homo sapiens (Human))
BDBM12915
PNG
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)
Show SMILES O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1
Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2
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KEGG

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CHEMBL
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Article
PubMed
n/an/a 4.00E+3n/an/an/an/a7.630



Vertex Pharmaceuticals



Assay Description
A coupled-enzyme assay was used to quantify the ADP generated in the kinase reaction with S6 peptide (RRRLSSLRA) as the phosphoacceptorsubstrate.


J Biol Chem 280: 13728-34 (2005)


Article DOI: 10.1074/jbc.M413155200
BindingDB Entry DOI: 10.7270/Q2222S06
More data for this
Ligand-Target Pair