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Compile Data Set for Download or QSAR

Found 4 hits of ec50 data for polymerid = 1325   
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
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
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n/an/an/an/a 510n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin) by cell-based assay


Citation and Details
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50073587
PNG
(CHEMBL3408947)
Show SMILES COc1ccc2NC(=O)[C@@]3(C[C@H]3c3ccc4c(\C=C\c5ccc(CN6C[C@H](C)O[C@H](C)C6)cc5)n[nH]c4c3)c2c1
Show InChI InChI=1S/C33H34N4O3/c1-20-17-37(18-21(2)40-20)19-23-6-4-22(5-7-23)8-12-29-26-11-9-24(14-31(26)36-35-29)28-16-33(28)27-15-25(39-3)10-13-30(27)34-32(33)38/h4-15,20-21,28H,16-19H2,1-3H3,(H,34,38)(H,35,36)/b12-8+/t20-,21+,28-,33-/m0/s1
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Article
PubMed
n/an/an/an/a 510n/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin)


Eur J Med Chem 95: 35-40 (2015)

More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES OC1C[C@@H]2CC[C@@H](C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1
Show InChI InChI=1S/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/m0/s1
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n/an/an/an/a>6.00E+3n/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin) transfected in human HCT116 cells after 4 hrs by near infrared imager analysis


J Med Chem 58: 3366-92 (2015)

More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (human))
BDBM50198027
PNG
(CHEMBL3921246)
Show SMILES CCc1ccc(cc1)\N=C1/S\C(=C/c2ccnc(Nc3ccc(cn3)C(O)=O)c2)C(=O)N1C
Show InChI InChI=1S/C24H21N5O3S/c1-3-15-4-7-18(8-5-15)27-24-29(2)22(30)19(33-24)12-16-10-11-25-21(13-16)28-20-9-6-17(14-26-20)23(31)32/h4-14H,3H2,1-2H3,(H,31,32)(H,25,26,28)/b19-12-,27-24-
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n/an/an/an/a 6.00E+3n/an/an/an/a



University of Berne

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase in human HeLa Kyoto cells assessed as induction of defective chromosome alignment during metaphase incubated for 20 hrs


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)