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Compile Data Set for Download or QSAR

Found 234 hits with Last Name = 'ke' and Initial = 'yy'   
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 A


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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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0.700n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora A (1 to 403 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50005429
PNG
(CHEMBL4070288)
Show SMILES CCc1ccc(cc1)C(=O)NCC1N(C)CCc2ccccc12
Show InChI InChI=1S/C40H51N3O5S/c1-6-27(4)25-41-37(45)24-36(44)35(21-26(2)3)42-39(47)40(49(5)48)43-38(46)32(22-30-17-11-15-28-13-7-9-19-33(28)30)23-31-18-12-16-29-14-8-10-20-34(29)31/h7-20,26-27,32,35-36,40,44H,6,21-25H2,1-5H3,(H,41,45)(H,42,47)(H,43,46)/t27-,35+,36+,40?,49?/m0/s1
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2.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora C (1 to 309 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50007985
PNG
(CHEMBL4097865)
Show SMILES CCc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C42H51ClN8O8S/c1-42(2,3)59-41(58)51-33(22-26-24-46-30-14-8-7-13-29(26)30)38(56)48-31(15-9-10-20-45-40(60)47-28-18-16-27(43)17-19-28)37(55)50-34(23-35(52)53)39(57)49-32(36(44)54)21-25-11-5-4-6-12-25/h4-8,11-14,16-19,24,31-34,46H,9-10,15,20-23H2,1-3H3,(H2,44,54)(H,48,56)(H,49,57)(H,50,55)(H,51,58)(H,52,53)(H2,45,47,60)/t31-,32?,33?,34?/m0/s1
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4.70n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50042064
PNG
(CHEMBL4097466)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H24N2O2/c1-26-17-11-12-18(26)14-19(13-17)28-24(27)21-15-23(16-7-3-2-4-8-16)25-22-10-6-5-9-20(21)22/h2-10,15,17-19H,11-14H2,1H3
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5.30n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015426
PNG
(CHEMBL4070750)
Show SMILES Cc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C14H13N3O4S/c1-8-11(13(18)21-2)12(16-14(15-8)22-3)9-5-4-6-10(7-9)17(19)20/h4-7H,1-3H3
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6.5n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50009239
PNG
(CHEMBL4092125)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28+,29-,30?,31-,32?,33+,35-,36-/m0/s1
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6.90n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50004205
PNG
(MK-045 | MK-0457 | TOZASERTIB | US9249124, VX680 |...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)[nH]n2)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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18n/an/an/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged Aurora B (62 to 344 residues) (unknown origin) expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008523
PNG
(CHEMBL4071332)
Show SMILES CN1CCc2ccccc2C1CNC(=O)c1ccc(C)c(C)c1
Show InChI InChI=1S/C32H54N4O8/c1-4-12-22(34-30(43)24(18-21-15-10-7-11-16-21)36-31(44)32(3,33)5-2)29(42)35-23(17-20-13-8-6-9-14-20)26(39)28(41)27(40)25(38)19-37/h7,10-11,15-16,20,22-28,37-41H,4-6,8-9,12-14,17-19,33H2,1-3H3,(H,34,43)(H,35,42)(H,36,44)/t22?,23-,24?,25+,26+,27+,28+,32?/m0/s1
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31n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50015433
PNG
(CHEMBL4105599)
Show SMILES Cc1ccc(cc1C)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C16H18N4O4/c1-5-24-15(21)13-10(2)17-16(19(3)4)18-14(13)11-7-6-8-12(9-11)20(22)23/h6-9H,5H2,1-4H3
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36n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50008003
PNG
(CHEMBL4065924)
Show SMILES Clc1ccc(cc1Cl)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C43H54N8O8S/c1-26-14-8-10-18-30(26)50-41(60)45-21-13-12-20-32(38(55)49-35(24-36(52)53)40(57)48-33(37(44)54)22-27-15-6-5-7-16-27)47-39(56)34(51-42(58)59-43(2,3)4)23-28-25-46-31-19-11-9-17-29(28)31/h5-11,14-19,25,32-35,46H,12-13,20-24H2,1-4H3,(H2,44,54)(H,47,56)(H,48,57)(H,49,55)(H,51,58)(H,52,53)(H2,45,50,60)/t32-,33?,34?,35?/m0/s1
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54n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 0.0460n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Aurora A expressed in Escherichia coli using RRR(GLRRASLG)4R-NH2 as substrate after 40 mins in presence of...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 3


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR3 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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n/an/a 0.100n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50206389
PNG
(CHEMBL3939307)
Show SMILES CNC(=O)c1ccccc1Sc1ccc2c(CCc3ccccn3)n[nH]c2c1
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n/an/a 0.200n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21008
PNG
((4S,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)pr...)
Show SMILES CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(O)=O
Show InChI InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.900n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 5.10n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora-C


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 12n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal GST-tagged Aurora C (1 to 275 end residues) expressed in baculovirus expression system using G...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50175305
PNG
(CHEMBL3600873)
Show SMILES OC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F |r,wU:3.2,wD:19.24,(2.4,1.65,;1.33,2.27,;1.34,3.5,;,1.54,;-1.33,2.27,;-2.67,1.5,;-2.64,-.04,;-3.96,-.84,;-5.31,-.09,;-5.34,1.45,;-6.69,2.19,;-8,1.39,;-8.11,-.13,;-9.61,-.48,;-10.41,.83,;-9.4,2,;-4.02,2.24,;1.33,.77,;1.33,-.77,;,-1.54,;-1.33,-.77,;-1.33,.77,;0,-3.08,;1.34,-3.85,;2.67,-3.07,;4.01,-3.84,;4.01,-5.38,;2.68,-6.15,;2.68,-7.39,;1.34,-5.39,;.28,-6.01,)|
Show InChI InChI=1/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
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n/an/a 14n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length N-terminal GST-tagged Aurora B (1 to 344 end residues) expressed in baculovirus expression system coexpre...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206412
PNG
(CHEMBL3986609)
Show SMILES OC(=O)\C=C/C(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
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n/an/a 15n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50436695
PNG
(CHEMBL2398642)
Show SMILES OC1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1
Show InChI InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
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n/an/a 17n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B (unknown origin)


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50436696
PNG
(CHEMBL2398658)
Show SMILES CCN(CC)CCOc1ccc(cc1)-c1cc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2o1
Show InChI InChI=1S/C33H36N6O3/c1-3-39(4-2)20-21-41-28-16-12-25(13-17-28)30-22-29-31(35-23-36-32(29)42-30)34-19-18-24-10-14-27(15-11-24)38-33(40)37-26-8-6-5-7-9-26/h5-17,22-23H,3-4,18-21H2,1-2H3,(H,34,35,36)(H2,37,38,40)
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n/an/a 18n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as su...


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
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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n/an/a 20n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as su...


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
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 kinase A (unknown origin)


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247630
PNG
(CHEMBL4068500)
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n/an/a 24n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50436691
PNG
(CHEMBL2398657)
Show SMILES CN(C)CCOc1ccc(cc1)-c1cc2c(NCCc3ccc(NC(=O)Nc4ccccc4)cc3)ncnc2o1
Show InChI InChI=1S/C31H32N6O3/c1-37(2)18-19-39-26-14-10-23(11-15-26)28-20-27-29(33-21-34-30(27)40-28)32-17-16-22-8-12-25(13-9-22)36-31(38)35-24-6-4-3-5-7-24/h3-15,20-21H,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,38)
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n/an/a 24n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A (unknown origin)


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aurora kinase B


(Homo sapiens (Human))
BDBM50206393
PNG
(CHEMBL3954695)
Show SMILES OC(=O)\C=C/C(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccc(cc3)[N+]([O-])=O)cc12
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n/an/a 26n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247631
PNG
(CHEMBL4060426)
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n/an/a 26n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50206412
PNG
(CHEMBL3986609)
Show SMILES OC(=O)\C=C/C(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
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n/an/a 26n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora A (123 to 401 residues) (unknown origin) preincubated for 15 mins followed by tetra(LRRWSLG) substrate addition measu...


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206406
PNG
(CHEMBL3975342)
Show SMILES OC(=O)CCC(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
PDB

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n/an/a 28n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206409
PNG
(CHEMBL3983327)
Show SMILES OC(=O)\C=C/C(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc12
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n/an/a 30n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
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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n/an/a 30n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase B (unknown origin)


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206391
PNG
(CHEMBL3894492)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(NC(=O)\C=C/C(O)=O)c3)c2c1
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n/an/a 31n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206413
PNG
(CHEMBL3974375)
Show SMILES Cc1ccc(cc1)S(=O)(=O)Nc1ccc2[nH]nc(-c3cccc(NC(=O)\C=C/C(O)=O)c3)c2c1
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n/an/a 32n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247595
PNG
(CHEMBL4064397)
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n/an/a 34n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247610
PNG
(CHEMBL4070263)
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n/an/a 34n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238197
PNG
(CHEMBL4082885)
Show SMILES COc1cc(ccc1-c1ccc(\C=C2/SC(=O)NC2=O)cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1cccs1)-c1cccs1
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n/an/a 35n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
BindingDB Entry DOI: 10.7270/Q26H4KP5
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238209
PNG
(CHEMBL4072390)
Show SMILES CCc1cc(ccc1\C=C1/SC(=O)NC1=O)-c1ccc(cc1)-n1c(C)cc(\C=C2/SC(=O)NC2=O)c1C
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n/an/a 39n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
BindingDB Entry DOI: 10.7270/Q26H4KP5
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50013629
PNG
(CHEMBL4062124)
Show SMILES Fc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C40H54N8O6/c1-4-26(2)34-40(54)48-25-42-20-18-32(48)38(52)47-24-41-19-17-31(47)37(51)45(3)33(23-28-14-9-6-10-15-28)39(53)46-21-11-16-30(46)36(50)43-29(35(49)44-34)22-27-12-7-5-8-13-27/h5-10,12-15,26,29-34,41-42H,4,11,16-25H2,1-3H3,(H,43,50)(H,44,49)/t26-,29+,30-,31-,32+,33+,34-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50003238
PNG
(CHEMBL4082299)
Show SMILES FC(F)(F)Oc1ccc(cc1)C(=O)NCC1NCCc2ccccc12
Show InChI InChI=1S/C23H34O5/c1-4-14(2)23(26)28-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-18-12-17(24)13-21(25)27-18/h6,8-9,14-15,17-20,22,24H,4-5,7,10-13H2,1-3H3/t14-,15-,17+,18?,19-,20-,22?/m0/s1
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n/an/a 40n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




Eur J Med Chem 126: 202-217 (2017)


BindingDB Entry DOI: 10.7270/Q2RB76TS
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50436695
PNG
(CHEMBL2398642)
Show SMILES OC1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1
Show InChI InChI=1S/C34H36N6O4/c41-28-15-18-40(19-16-28)20-21-43-29-12-8-25(9-13-29)31-22-30-32(36-23-37-33(30)44-31)35-17-14-24-6-10-27(11-7-24)39-34(42)38-26-4-2-1-3-5-26/h1-13,22-23,28,41H,14-21H2,(H,35,36,37)(H2,38,39,42)
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n/an/a 41n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A (unknown origin)


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238195
PNG
(CHEMBL4090687)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cc(-c2ccccc2)n(c1-c1ccccc1)-c1ccc(cc1)-c1ccc(\C=C2/SC(=O)NC2=O)cc1
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n/an/a 45n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
BindingDB Entry DOI: 10.7270/Q26H4KP5
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247609
PNG
(CHEMBL4091201)
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n/an/a 47n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))
BDBM50247621
PNG
(CHEMBL4078499)
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 61: 818-833 (2018)

More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206408
PNG
(CHEMBL3939365)
Show SMILES COC(=O)CCC(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
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n/an/a 48n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial


(Homo sapiens (Human))
BDBM50238198
PNG
(CHEMBL4061000)
Show SMILES COc1cc(ccc1-c1ccc(\C=C2/SC(=O)NC2=O)cc1)-n1c(cc(\C=C2/SC(=O)NC2=O)c1-c1ccccc1)-c1ccccc1
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n/an/a 48n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL




J Med Chem 60: 5599-5612 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00282
BindingDB Entry DOI: 10.7270/Q26H4KP5
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50436693
PNG
(CHEMBL2398639)
Show SMILES CN1CCN(CCOc2ccc(cc2)-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)CC1
Show InChI InChI=1S/C34H37N7O3/c1-40-17-19-41(20-18-40)21-22-43-29-13-9-26(10-14-29)31-23-30-32(36-24-37-33(30)44-31)35-16-15-25-7-11-28(12-8-25)39-34(42)38-27-5-3-2-4-6-27/h2-14,23-24H,15-22H2,1H3,(H,35,36,37)(H2,38,39,42)
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n/an/a 49n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as su...


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50436694
PNG
(CHEMBL2398638)
Show SMILES O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(cc23)-c2ccc(OCCN3CCCCC3)cc2)cc1
Show InChI InChI=1S/C34H36N6O3/c41-34(38-27-7-3-1-4-8-27)39-28-13-9-25(10-14-28)17-18-35-32-30-23-31(43-33(30)37-24-36-32)26-11-15-29(16-12-26)42-22-21-40-19-5-2-6-20-40/h1,3-4,7-16,23-24H,2,5-6,17-22H2,(H,35,36,37)(H2,38,39,41)
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n/an/a 49n/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Aurora kinase A catalytic domain (123 to 401 amino acids) (unknown origin) expressed in sf9 cells using tetra(LRRWSLG) as su...


J Med Chem 56: 5247-60 (2014)


Article DOI: 10.1021/jm4006059
BindingDB Entry DOI: 10.7270/Q2J104K6
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))
BDBM50206415
PNG
(CHEMBL3923159)
Show SMILES NC(=O)CCC(=O)Nc1cccc(c1)-c1n[nH]c2ccc(NS(=O)(=O)c3ccccc3)cc12
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n/an/a 49n/an/an/an/an/an/a



Taiwan National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of human recombinant full-length His-tagged Aurora B expressed in baculovirus expression system


Eur J Med Chem 124: 186-199 (2016)


Article DOI: 10.1016/j.ejmech.2016.08.026
BindingDB Entry DOI: 10.7270/Q2668G5M
More data for this
Ligand-Target Pair
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