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Compile Data Set for Download or QSAR

Found 6 hits of Enz. Inhib. data with enzyme = 'Aurora kinase B' and Substrate = 'CHOCKtide'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aurora kinase B


(Homo sapiens (Human))
BDBM12983
PNG
(5-Amido-pyrrolopyrazole 9b | CHEMBL385872 | N-{5-[...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](O)c1ccccc1
Show InChI InChI=1S/C25H28N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,22,32H,11-16H2,1H3,(H2,26,27,28,33)/t22-/m1/s1
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n/an/a 48n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12985
PNG
(5-Amido-pyrrolopyrazole 9d | CHEMBL402548 | N-{5-[...)
Show SMILES CO[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
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Patents


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Article
PubMed
n/an/a 79n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12984
PNG
(4-(4-methylpiperazin-1-yl)-N-{5-[(2R)-2-phenylprop...)
Show SMILES C[C@@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m1/s1
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n/an/a 99n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12982
PNG
(5-Amido-pyrrolopyrazole 9a | CHEMBL385266 | N-{5-[...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](F)c1ccccc1
Show InChI InChI=1S/C25H27FN6O2/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)24(33)27-23-20-15-32(16-21(20)28-29-23)25(34)22(26)17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3,(H2,27,28,29,33)/t22-/m1/s1
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n/an/a 300n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12987
PNG
(5-Amido-pyrrolopyrazole 9f | CHEMBL384575 | N-{5-[...)
Show SMILES CO[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m0/s1
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n/an/a 630n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM12986
PNG
(4-(4-methylpiperazin-1-yl)-N-{5-[(2S)-2-phenylprop...)
Show SMILES C[C@H](C(=O)N1Cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2C1)c1ccccc1
Show InChI InChI=1S/C26H30N6O2/c1-18(19-6-4-3-5-7-19)26(34)32-16-22-23(17-32)28-29-24(22)27-25(33)20-8-10-21(11-9-20)31-14-12-30(2)13-15-31/h3-11,18H,12-17H2,1-2H3,(H2,27,28,29,33)/t18-/m0/s1
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n/an/a 1.21E+3n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair