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PubMed code 20550212

Compile data set for download or QSAR
Found 25 hits of Enzyme Inhibition Constant Data   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322822
PNG
((S)-N-(3-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3cccc(NC(=O)C=C)c3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-9-14-21(16-22)25-26-28(33-23(17-34)19-10-5-3-6-11-19)30-18-31-29(26)36-27(25)20-12-7-4-8-13-20/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322823
PNG
((S)-N-(4-(3-chloro-4-fluorophenylamino)-7-(tetrahy...)
Show SMILES CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1 |r|
Show InChI InChI=1S/C24H25ClFN5O3/c1-31(2)8-3-4-23(32)30-21-11-17-20(12-22(21)34-16-7-9-33-13-16)27-14-28-24(17)29-15-5-6-19(26)18(25)10-15/h3-6,10-12,14,16H,7-9,13H2,1-2H3,(H,30,32)(H,27,28,29)/b4-3+/t16-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50322816
PNG
(1-{4-[2-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamin...)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1
Show InChI InChI=1S/C33H27N5O2/c39-33(37-26-14-8-3-9-15-26)38-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)40-32(29)36-22-35-31/h1-19,22H,20-21H2,(H,34,35,36)(H2,37,38,39)
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n/an/a 43n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322821
PNG
((S)-N-(4-(4-(2-hydroxy-1-phenylethylamino)-6-pheny...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3ccc(NC(=O)C=C)cc3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C29H24N4O3/c1-2-24(35)32-22-15-13-20(14-16-22)25-26-28(33-23(17-34)19-9-5-3-6-10-19)30-18-31-29(26)36-27(25)21-11-7-4-8-12-21/h2-16,18,23,34H,1,17H2,(H,32,35)(H,30,31,33)/t23-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50322820
PNG
(CHEMBL1172781 | S-2-(5,6-Diphenylfuro[2,3-d]pyrimi...)
Show SMILES OC[C@@H](Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C26H21N3O2/c30-16-21(18-10-4-1-5-11-18)29-25-23-22(19-12-6-2-7-13-19)24(20-14-8-3-9-15-20)31-26(23)28-17-27-25/h1-15,17,21,30H,16H2,(H,27,28,29)/t21-/m1/s1
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n/an/a 223n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged EGFR expressed in Escherichia coli


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))
BDBM50322805
PNG
((5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-[2-(1H-imi...)
Show SMILES C(Cc1cnc[nH]1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C23H19N5O/c1-3-7-16(8-4-1)19-20-22(25-12-11-18-13-24-14-26-18)27-15-28-23(20)29-21(19)17-9-5-2-6-10-17/h1-10,13-15H,11-12H2,(H,24,26)(H,25,27,28)
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n/an/a 296n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322817
PNG
(CHEMBL1173801 | N-{4-[2-(5,6-Diphenylfuro[2,3-d]py...)
Show SMILES O=C(Nc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C33H26N4O2/c38-32(26-14-8-3-9-15-26)37-27-18-16-23(17-19-27)20-21-34-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)39-33(29)36-22-35-31/h1-19,22H,20-21H2,(H,37,38)(H,34,35,36)
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n/an/a 304n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM14800
PNG
(2-(5,6-Diphenyl-furo[2,3-d]pyrimidin-4-ylamino)-et...)
Show SMILES OCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
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n/an/a 309n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322812
PNG
(4-(3,5-Dimethylpiperazin-1-yl)-5,6-diphenylfuro[2,...)
Show SMILES CC1CN(CC(C)N1)c1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C24H24N4O/c1-16-13-28(14-17(2)27-16)23-21-20(18-9-5-3-6-10-18)22(19-11-7-4-8-12-19)29-24(21)26-15-25-23/h3-12,15-17,27H,13-14H2,1-2H3
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n/an/a 334n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322810
PNG
((5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-(2-pyridin...)
Show SMILES C(Cc1ccccn1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C25H20N4O/c1-3-9-18(10-4-1)21-22-24(27-16-14-20-13-7-8-15-26-20)28-17-29-25(22)30-23(21)19-11-5-2-6-12-19/h1-13,15,17H,14,16H2,(H,27,28,29)
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n/an/a 535n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322807
PNG
(CHEMBL1173151 | [2-(4-Aminophenyl)ethyl]-(5,6-diph...)
Show SMILES Nc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1
Show InChI InChI=1S/C26H22N4O/c27-21-13-11-18(12-14-21)15-16-28-25-23-22(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)31-26(23)30-17-29-25/h1-14,17H,15-16,27H2,(H,28,29,30)
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n/an/a 640n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322813
PNG
(4-[2-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)e...)
Show SMILES Oc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1
Show InChI InChI=1S/C26H21N3O2/c30-21-13-11-18(12-14-21)15-16-27-25-23-22(19-7-3-1-4-8-19)24(20-9-5-2-6-10-20)31-26(23)29-17-28-25/h1-14,17,30H,15-16H2,(H,27,28,29)
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n/an/a 640n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322809
PNG
(2-[2-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)e...)
Show SMILES OCCOCCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C22H21N3O3/c26-12-14-27-13-11-23-21-19-18(16-7-3-1-4-8-16)20(17-9-5-2-6-10-17)28-22(19)25-15-24-21/h1-10,15,26H,11-14H2,(H,23,24,25)
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n/an/a 760n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322808
PNG
(CHEMBL1173152 | S-2-(5,6-Diphenylfuro[2,3-d]pyrimi...)
Show SMILES C[C@@H](CO)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H19N3O2/c1-14(12-25)24-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-13-22-20/h2-11,13-14,25H,12H2,1H3,(H,22,23,24)/t14-/m0/s1
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n/an/a 792n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322806
PNG
(3-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)prop...)
Show SMILES CCOC(=O)CCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C23H21N3O3/c1-2-28-18(27)13-14-24-22-20-19(16-9-5-3-6-10-16)21(17-11-7-4-8-12-17)29-23(20)26-15-25-22/h3-12,15H,2,13-14H2,1H3,(H,24,25,26)
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n/an/a 796n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322803
PNG
(1-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)piperidin...)
Show SMILES OC1CCN(CC1)c1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C23H21N3O2/c27-18-11-13-26(14-12-18)22-20-19(16-7-3-1-4-8-16)21(17-9-5-2-6-10-17)28-23(20)25-15-24-22/h1-10,15,18,27H,11-14H2
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n/an/a 807n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322811
PNG
((2,5-Dimethoxy-2,5-dihydrofuran-2-ylmethyl)-(5,6-d...)
Show SMILES COC1OC(CNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)(OC)C=C1 |c:34|
Show InChI InChI=1S/C25H23N3O4/c1-29-19-13-14-25(30-2,32-19)15-26-23-21-20(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)31-24(21)28-16-27-23/h3-14,16,19H,15H2,1-2H3,(H,26,27,28)
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n/an/a 827n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322815
PNG
((4-Aminobenzyl)-(5,6-diphenylfuro[2,3-d]pyrimidin-...)
Show SMILES Nc1ccc(CNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1
Show InChI InChI=1S/C25H20N4O/c26-20-13-11-17(12-14-20)15-27-24-22-21(18-7-3-1-4-8-18)23(19-9-5-2-6-10-19)30-25(22)29-16-28-24/h1-14,16H,15,26H2,(H,27,28,29)
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n/an/a 945n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322814
PNG
(1-(5,6-Diphenylfuro[2,3-d]pyrimidin-4-ylamino)prop...)
Show SMILES C[C@@H](O)CNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1 |r|
Show InChI InChI=1S/C21H19N3O2/c1-14(25)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)24-13-23-20/h2-11,13-14,25H,12H2,1H3,(H,22,23,24)/t14-/m1/s1
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n/an/a 973n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322804
PNG
((5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-(2-morphol...)
Show SMILES C(CN1CCOCC1)Nc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1
Show InChI InChI=1S/C24H24N4O2/c1-3-7-18(8-4-1)20-21-23(25-11-12-28-13-15-29-16-14-28)26-17-27-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17H,11-16H2,(H,25,26,27)
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n/an/a 1.77E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322802
PNG
((5,6-Diphenylfuro[2,3-d]pyrimidin-4-yl)-(3-imidazo...)
Show SMILES C(CNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1)Cn1ccnc1
Show InChI InChI=1S/C24H21N5O/c1-3-8-18(9-4-1)20-21-23(26-12-7-14-29-15-13-25-17-29)27-16-28-24(21)30-22(20)19-10-5-2-6-11-19/h1-6,8-11,13,15-17H,7,12,14H2,(H,26,27,28)
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n/an/a 3.31E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322818
PNG
(CHEMBL1173465 | N-{4-[2-(5,6-Diphenylfuro[2,3-d]py...)
Show SMILES O=S(=O)(Nc1ccc(CCNc2ncnc3oc(c(-c4ccccc4)c23)-c2ccccc2)cc1)c1ccccc1
Show InChI InChI=1S/C32H26N4O3S/c37-40(38,27-14-8-3-9-15-27)36-26-18-16-23(17-19-26)20-21-33-31-29-28(24-10-4-1-5-11-24)30(25-12-6-2-7-13-25)39-32(29)35-22-34-31/h1-19,22,36H,20-21H2,(H,33,34,35)
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n/an/a 5.83E+3n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50322819
PNG
(3-(5,6-diphenylfuro[2,3-d]pyrimidin-4-ylamino)-N-p...)
Show SMILES O=C(CCNc1ncnc2oc(c(-c3ccccc3)c12)-c1ccccc1)Nc1ccccc1
Show InChI InChI=1S/C27H22N4O2/c32-22(31-21-14-8-3-9-15-21)16-17-28-26-24-23(19-10-4-1-5-11-19)25(20-12-6-2-7-13-20)33-27(24)30-18-29-26/h1-15,18H,16-17H2,(H,31,32)(H,28,29,30)
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n/an/a>1.00E+4n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A


J Med Chem 53: 4980-8 (2010)

Checked by Author
Article DOI: 10.1021/jm1000198
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%