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Compile Data Set for Download or QSAR

Found 180 hits with Last Name = 'oleykowski' and Initial = 'c'   
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
Aurora kinase B


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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 0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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 0.380n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora B ATP binding site by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
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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 0.600n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase C


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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 1.5n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora C ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(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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 1.80n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase C


(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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 4.60n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase A


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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 490n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of human Aurora A ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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 492n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens (Human))		BDBM50169013
PNG
(CHEMBL3805703)
Show SMILES OC[C@H]1OC(O)[C@H](NC(=O)\C=C\c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C15H17Cl2NO6/c16-8-3-1-7(5-9(8)17)2-4-11(20)18-12-14(22)13(21)10(6-19)24-15(12)23/h1-5,10,12-15,19,21-23H,6H2,(H,18,20)/b4-2+/t10-,12-,13-,14-,15?/m1/s1
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 2.90E+3n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) assessed as formation of G6P by continuou...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316497
PNG
(CHEMBL1097106 | N-{4-[1-(2,3-Dihydroxypropyl)-4-(1...)
Show SMILES OCC(O)Cn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O3/c33-16-20(34)14-32-15-23(21-10-12-27-25-22(21)11-13-28-25)24(31-32)17-6-8-19(9-7-17)30-26(35)29-18-4-2-1-3-5-18/h1-13,15,20,33-34H,14,16H2,(H,27,28)(H2,29,30,35)
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n/an/a 1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora B ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316473
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-12-10-23(11-13-25)30-28(21-39(4-2)37-30)26-14-15-34-31-27(26)19-29(36-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,3-6,16-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316475
PNG
(CHEMBL1097191 | N-Ethyl-N'-[4-(1-ethyl-4-{2-[4-(1-...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-3-33-32(40)35-25-13-11-24(12-14-25)30-28(21-39(4-2)37-30)26-15-16-34-31-27(26)19-29(36-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,3-6,17-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 1.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316471
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-13-11-22(12-14-23)28-26(19-37(6-2)35-28)24-15-16-32-29-25(24)17-27(34-29)21-9-7-20(8-10-21)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316492
PNG
(1-(4-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O/c1-2-31-16-22(20-12-14-26-24-21(20)13-15-27-24)23(30-31)17-8-10-19(11-9-17)29-25(32)28-18-6-4-3-5-7-18/h3-16H,2H2,1H3,(H,26,27)(H2,28,29,32)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316498
PNG
(CHEMBL1097454 | N-{4-[1-(3-Hydroxypropyl)-4-(1H-py...)
Show SMILES OCCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C26H24N6O2/c33-16-4-15-32-17-23(21-11-13-27-25-22(21)12-14-28-25)24(31-32)18-7-9-20(10-8-18)30-26(34)29-19-5-2-1-3-6-19/h1-3,5-14,17,33H,4,15-16H2,(H,27,28)(H2,29,30,34)
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316474
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)23-10-12-25(13-11-23)34-32(40)37(2)3)26-14-15-33-31-27(26)19-29(35-31)24-9-7-8-22(18-24)20-38-16-5-6-17-38/h7-15,18-19,21H,4-6,16-17,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 2.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316496
PNG
(CHEMBL1099010 | N-{4-[1-(2-Hydroxyethyl)-4-(1H-pyr...)
Show SMILES OCCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H22N6O2/c32-15-14-31-16-22(20-10-12-26-24-21(20)11-13-27-24)23(30-31)17-6-8-19(9-7-17)29-25(33)28-18-4-2-1-3-5-18/h1-13,16,32H,14-15H2,(H,26,27)(H2,28,29,33)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316470
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-5-31-30(38)33-23-12-10-21(11-13-23)28-26(19-37(6-2)35-28)24-14-15-32-29-25(24)17-27(34-29)22-9-7-8-20(16-22)18-36(3)4/h7-17,19H,5-6,18H2,1-4H3,(H,32,34)(H2,31,33,38)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316472
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)22-11-13-23(14-12-22)32-30(38)36(4)5)24-15-16-31-29-25(24)17-27(33-29)21-9-7-20(8-10-21)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 3.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM31093
PNG
(4-[[7-[2,6-bis(fluoranyl)phenyl]-9-chloranyl-5H-py...)
Show SMILES OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4-c3n2)c2c(F)cccc2F)cc1 |c:13|
Show InChI InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Aurora A

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))		BDBM50316476
PNG
(CHEMBL1097521 | N'-[4-(1-Ethyl-4-{2-[4-(1-pyrrolid...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCCC2)cc1
Show InChI InChI=1S/C32H35N7O/c1-4-39-21-28(30(36-39)24-11-13-25(14-12-24)34-32(40)37(2)3)26-15-16-33-31-27(26)19-29(35-31)23-9-7-22(8-10-23)20-38-17-5-6-18-38/h7-16,19,21H,4-6,17-18,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316479
PNG
((4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316478
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)23-8-10-25(11-9-23)34-32(40)37(2)3)26-12-13-33-31-27(26)19-29(35-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,4,14-17,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 4.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316483
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCN(C)CC1
Show InChI InChI=1S/C33H37N9O2/c1-3-42-22-28(30(39-42)23-9-11-25(12-10-23)37-33(44)36-24-7-5-4-6-8-24)26-13-14-34-31-27(26)21-29(38-31)32(43)35-15-16-41-19-17-40(2)18-20-41/h4-14,21-22H,3,15-20H2,1-2H3,(H,34,38)(H,35,43)(H2,36,37,44)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316481
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C32H34N8O3/c1-2-40-21-27(29(38-40)22-8-10-24(11-9-22)36-32(42)35-23-6-4-3-5-7-23)25-12-13-33-30-26(25)20-28(37-30)31(41)34-14-15-39-16-18-43-19-17-39/h3-13,20-21H,2,14-19H2,1H3,(H,33,37)(H,34,41)(H2,35,36,42)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316477
PNG
(4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyr...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCOCC2)c1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-10-8-23(9-11-25)30-28(21-39(4-2)37-30)26-12-13-34-31-27(26)19-29(36-31)24-7-5-6-22(18-24)20-38-14-16-41-17-15-38/h5-13,18-19,21H,3-4,14-17,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))		BDBM50315769
PNG
(3-(4-(4-(2-(3-((dimethylamino)methyl)phenyl)-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
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n/an/a 6.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169033
PNG
(CHEMBL3806069)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccc(cc2)C#N)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H25N3O7S/c27-14-16-9-11-20(12-10-16)37(34,35)28-15-21-23(30)24(31)22(26(33)36-21)29-25(32)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-13,21-24,26,28,30-31,33H,15H2,(H,29,32)/t21-,22-,23-,24-,26?/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens (Human))		BDBM50169042
PNG
(CHEMBL3806103)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(c1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C24H23Cl3N2O8S2/c25-15-9-7-13(8-10-15)14-3-1-4-16(11-14)38(33,34)29-21-23(31)22(30)18(37-24(21)32)12-28-39(35,36)19-6-2-5-17(26)20(19)27/h1-11,18,21-24,28-32H,12H2/t18-,21-,22-,23-,24?/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169038
PNG
(CHEMBL3804841)
Show SMILES COc1cc(cc(c1)-c1ccc(cc1)C#N)C(=O)N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C27H25Cl2N3O8S/c1-39-18-10-16(15-7-5-14(12-30)6-8-15)9-17(11-18)26(35)32-23-25(34)24(33)20(40-27(23)36)13-31-41(37,38)21-4-2-3-19(28)22(21)29/h2-11,20,23-25,27,31,33-34,36H,13H2,1H3,(H,32,35)/t20-,23-,24-,25-,27?/m1/s1
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316482
PNG
(4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phen...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)C(=O)NCCCN1CCN(C)CC1
Show InChI InChI=1S/C34H39N9O2/c1-3-43-23-29(31(40-43)24-10-12-26(13-11-24)38-34(45)37-25-8-5-4-6-9-25)27-14-16-35-32-28(27)22-30(39-32)33(44)36-15-7-17-42-20-18-41(2)19-21-42/h4-6,8-14,16,22-23H,3,7,15,17-21H2,1-2H3,(H,35,39)(H,36,44)(H2,37,38,45)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316480
PNG
(4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)N(C)C)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-4-39-21-28(30(36-39)24-9-11-25(12-10-24)34-32(40)37(2)3)26-13-14-33-31-27(26)19-29(35-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,4,15-18,20H2,1-3H3,(H,33,35)(H,34,40)
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n/an/a 8.10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50315775
PNG
(1-(4-(5-chloro-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyr...)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc2c(-c3cnn(C)c3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C20H20ClN5/c1-25(2)11-13-4-6-14(7-5-13)18-8-16-19(15-9-23-26(3)12-15)17(21)10-22-20(16)24-18/h4-10,12H,11H2,1-3H3,(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of aurora B assessed as inhibition of histone H3 phosphorylation by ELISA based cellular mechanistic assay

Bioorg Med Chem Lett 20: 2552-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.091
BindingDB Entry DOI: 10.7270/Q2WS8TDZ
More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens (Human))		BDBM50169037
PNG
(CHEMBL3805205)
Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316509
PNG
(4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C36H35N7O/c1-2-43-24-32(34(41-43)26-13-15-29(16-14-26)39-36(44)38-28-11-4-3-5-12-28)30-17-18-37-35-31(30)22-33(40-35)27-10-8-9-25(21-27)23-42-19-6-7-20-42/h3-5,8-18,21-22,24H,2,6-7,19-20,23H2,1H3,(H,37,40)(H2,38,39,44)
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n/an/a 11n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316495
PNG
(CHEMBL1095817 | N-Phenyl-N'-{4-[4-(1H-pyrrolo[2,3-...)
Show SMILES FC(F)(F)Cn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]ccc12
Show InChI InChI=1S/C25H19F3N6O/c26-25(27,28)15-34-14-21(19-10-12-29-23-20(19)11-13-30-23)22(33-34)16-6-8-18(9-7-16)32-24(35)31-17-4-2-1-3-5-17/h1-14H,15H2,(H,29,30)(H2,31,32,35)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169026
PNG
(CHEMBL3805148)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2ccccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H25ClN2O7S/c26-18-11-4-5-12-20(18)36(33,34)27-14-19-22(29)23(30)21(25(32)35-19)28-24(31)17-10-6-9-16(13-17)15-7-2-1-3-8-15/h1-13,19,21-23,25,27,29-30,32H,14H2,(H,28,31)/t19-,21-,22-,23-,25?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase C


(Homo sapiens (Human))		BDBM50241089
PNG
(2-(ethyl(3-(4-(5-(2-(3-fluorophenylamino)-2-oxoeth...)
Show SMILES CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)n[nH]3)ncnc2c1)CCOP(O)(O)=O
Show InChI InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
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n/an/a 17n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of Aurora C ATP binding site

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169037
PNG
(CHEMBL3805205)
Show SMILES Cc1oc(cc1C(O)=O)S(=O)(=O)NC[C@H]1OC(O)[C@H](NC(=O)c2cccc(Br)c2)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C19H21BrN2O10S/c1-8-11(18(26)27)6-13(31-8)33(29,30)21-7-12-15(23)16(24)14(19(28)32-12)22-17(25)9-3-2-4-10(20)5-9/h2-6,12,14-16,19,21,23-24,28H,7H2,1H3,(H,22,25)(H,26,27)/t12-,14-,15-,16-,19?/m1/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316505
PNG
(4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C34H33N7O/c1-4-41-22-30(32(39-41)24-13-15-27(16-14-24)37-34(42)36-26-11-6-5-7-12-26)28-17-18-35-33-29(28)20-31(38-33)25-10-8-9-23(19-25)21-40(2)3/h5-20,22H,4,21H2,1-3H3,(H,35,38)(H2,36,37,42)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169032
PNG
(CHEMBL3805398)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2cnccc2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C24H24ClN3O7S/c25-17-9-10-26-13-19(17)36(33,34)27-12-18-21(29)22(30)20(24(32)35-18)28-23(31)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-11,13,18,20-22,24,27,29-30,32H,12H2,(H,28,31)/t18-,20-,21-,22-,24?/m1/s1
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50316509
PNG
(4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)-c1cccc(CN2CCCC2)c1
Show InChI InChI=1S/C36H35N7O/c1-2-43-24-32(34(41-43)26-13-15-29(16-14-26)39-36(44)38-28-11-4-3-5-12-28)30-17-18-37-35-31(30)22-33(40-35)27-10-8-9-25(21-27)23-42-19-6-7-20-42/h3-5,8-18,21-22,24H,2,6-7,19-20,23H2,1H3,(H,37,40)(H2,38,39,44)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316488
PNG
(CHEMBL1095988 | N-(4-{1-Ethyl-4-[2-({[2-(4-morphol...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(CNCCN3CCOCC3)cc12
Show InChI InChI=1S/C32H36N8O2/c1-2-40-22-29(30(38-40)23-8-10-25(11-9-23)37-32(41)36-24-6-4-3-5-7-24)27-12-13-34-31-28(27)20-26(35-31)21-33-14-15-39-16-18-42-19-17-39/h3-13,20,22,33H,2,14-19,21H2,1H3,(H,34,35)(H2,36,37,41)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50316479
PNG
((4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCNC(=O)Nc1ccc(cc1)-c1nn(CC)cc1-c1ccnc2[nH]c(cc12)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C32H35N7O2/c1-3-33-32(40)35-25-11-9-24(10-12-25)30-28(21-39(4-2)37-30)26-13-14-34-31-27(26)19-29(36-31)23-7-5-22(6-8-23)20-38-15-17-41-18-16-38/h5-14,19,21H,3-4,15-18,20H2,1-2H3,(H,34,36)(H2,33,35,40)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316507
PNG
(4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-py...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(cc12)-c1ccc(CN(C)C)cc1
Show InChI InChI=1S/C34H33N7O/c1-4-41-22-30(32(39-41)25-14-16-27(17-15-25)37-34(42)36-26-8-6-5-7-9-26)28-18-19-35-33-29(28)20-31(38-33)24-12-10-23(11-13-24)21-40(2)3/h5-20,22H,4,21H2,1-3H3,(H,35,38)(H2,36,37,42)
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n/an/a 23n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50316487
PNG
(CHEMBL1096492 | N-(4-{1-Ethyl-4-[2-({[2-(methylsul...)
Show SMILES CCn1cc(c(n1)-c1ccc(NC(=O)Nc2ccccc2)cc1)-c1ccnc2[nH]c(CNCCS(C)(=O)=O)cc12
Show InChI InChI=1S/C29H31N7O3S/c1-3-36-19-26(24-13-14-31-28-25(24)17-23(32-28)18-30-15-16-40(2,38)39)27(35-36)20-9-11-22(12-10-20)34-29(37)33-21-7-5-4-6-8-21/h4-14,17,19,30H,3,15-16,18H2,1-2H3,(H,31,32)(H2,33,34,37)
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n/an/a 24n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human Aurora B by rapid dilution method

J Med Chem 53: 3973-4001 (2010)


Article DOI: 10.1021/jm901870q
BindingDB Entry DOI: 10.7270/Q27082CK
More data for this
Ligand-Target Pair
Hexokinase-1


(Homo sapiens (Human))		BDBM50169034
PNG
(CHEMBL3805734)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(c2)C(O)=O)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H26N2O9S/c29-22-20(14-27-38(35,36)19-11-5-10-18(13-19)25(32)33)37-26(34)21(23(22)30)28-24(31)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,20-23,26-27,29-30,34H,14H2,(H,28,31)(H,32,33)/t20-,21-,22-,23-,26?/m1/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK1 (11 to 917 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
Hexokinase-2


(Homo sapiens (Human))		BDBM50169031
PNG
(CHEMBL3805905)
Show SMILES OC1O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1cccc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C25H24Cl2N2O7S/c26-17-10-5-11-19(20(17)27)37(34,35)28-13-18-22(30)23(31)21(25(33)36-18)29-24(32)16-9-4-8-15(12-16)14-6-2-1-3-7-14/h1-12,18,21-23,25,28,30-31,33H,13H2,(H,29,32)/t18-,21-,22-,23-,25?/m1/s1
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human HK2 (17 to 916 residues) expressed in Escherichia coli BL21(DE3) using glucose as substrate after 45 mins by ADP-glo a...

ACS Med Chem Lett 7: 217-22 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00214
BindingDB Entry DOI: 10.7270/Q2PR7XWW
More data for this
Ligand-Target Pair
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