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PubMed code 26077498

Compile data set for download or QSAR
Found 9 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
Aurora kinase A


(Homo sapiens (human))
BDBM50106623
PNG
(CHEMBL3600871)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCNC(=O)[C@@]3(Cc4cccc(Nc5nccs5)n4)CC[C@@H](CC3)Oc3cccc(Cl)c3F)C(N)=O)c3ccc(cc3oc2c1)=[N+](C)C
Show InChI InChI=1S/C75H79ClFN11O10S/c1-87(2)50-27-30-54-62(43-50)98-63-44-51(88(3)4)28-31-55(63)66(54)53-29-26-48(42-56(53)72(94)95)69(91)79-36-12-11-22-58(68(78)90)84-71(93)60(41-47-18-9-6-10-19-47)85-70(92)59(40-46-16-7-5-8-17-46)83-65(89)25-15-37-80-73(96)75(45-49-20-13-24-64(82-49)86-74-81-38-39-99-74)34-32-52(33-35-75)97-61-23-14-21-57(76)67(61)77/h5-10,13-14,16-21,23-24,26-31,38-39,42-44,52,58-60H,11-12,15,22,25,32-37,40-41,45H2,1-4H3,(H8-,78,79,80,81,82,83,84,85,86,89,90,91,92,93,94,95,96)/p+1/t52-,58-,59-,60-,75-/m0/s1
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n/an/an/a 0.440n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106627
PNG
(CHEMBL3600764)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72-,78-,79-,80-,81-,82-,83-,84-,85+,86+,114?,115-/m1/s1
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n/an/an/a 5.70n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106626
PNG
(CHEMBL3600868)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72-,78-,79+,80+,81+,82+,83+,84+,85-,86-,114?,115-/m1/s1
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n/an/an/a 6.10n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106629
PNG
(CHEMBL3600762)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)[C@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85-,91-,92-,93-,94-,95-,96-,97-,98+,99+,129?,130-/m1/s1
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n/an/an/a 9.10n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106630
PNG
(CHEMBL3600760)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc3ccc(cc3)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]3(Cc4cccc(Nc5nccs5)n4)CC[C@@H](CC3)Oc3cccc(Cl)c3F)c3ccc(cc3oc2c1)=[N+](C)C
Show InChI InChI=1S/C69H76ClFN12O11S/c1-82(2)48-18-21-52-58(41-48)94-59-42-49(83(3)4)19-22-53(59)62(52)51-20-15-45(40-54(51)66(87)88)64(85)73-28-7-32-90-34-36-92-37-35-91-33-8-29-74-65(86)56(39-44-13-16-46(17-14-44)80-81-72)78-61(84)25-30-75-67(89)69(43-47-9-5-12-60(77-47)79-68-76-31-38-95-68)26-23-50(24-27-69)93-57-11-6-10-55(70)63(57)71/h5-6,9-22,31,38,40-42,50,56H,7-8,23-30,32-37,39,43H2,1-4H3,(H5-,73,74,75,76,77,78,79,84,85,86,87,88,89)/p+1/t50-,56-,69-/m1/s1
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n/an/an/a 2.20n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106624
PNG
(CHEMBL3600870)
Show SMILES CN(C)c1ccc2C(C3C=CC(C=C3Oc2c1)=[N+](C)C)c1ccc(cc1C(O)=O)C(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)N=[N+]=[N-])NC(=O)CCCCCNC(=O)[C@@]1(Cc2cccc(Nc3nccs3)n2)CC[C@@H](CC1)Oc1cccc(Cl)c1F)C(N)=O
Show InChI InChI=1S/C104H147ClFN37O15S/c1-142(2)63-35-38-67-80(56-63)158-81-57-64(143(3)4)36-39-68(81)84(67)66-37-32-60(55-69(66)95(154)155)87(146)121-44-9-7-20-71(86(107)145)132-88(147)72(21-12-46-123-97(108)109)133-89(148)73(22-13-47-124-98(110)111)134-90(149)74(23-14-48-125-99(112)113)135-91(150)75(24-15-49-126-100(114)115)136-92(151)76(25-16-50-127-101(116)117)137-93(152)77(26-17-51-128-102(118)119)138-94(153)78(54-59-30-33-61(34-31-59)140-141-120)131-83(144)29-6-5-8-45-122-96(156)104(58-62-18-10-28-82(130-62)139-103-129-52-53-159-103)42-40-65(41-43-104)157-79-27-11-19-70(105)85(79)106/h10-11,18-19,27-28,30-39,52-53,55-57,65,67,71-78,84H,5-9,12-17,20-26,29,40-51,54,58H2,1-4H3,(H37-,107,108,109,110,111,112,113,114,115,116,117,118,119,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,144,145,146,147,148,149,150,151,152,153,154,155,156)/p+1/t65-,67?,71-,72+,73+,74+,75+,76+,77+,78+,84?,104-/m1/s1
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n/an/an/a 0.730n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106631
PNG
(CHEMBL3600653)
Show SMILES CN(C)c1ccc2c(-c3ccc(cc3C(O)=O)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc3ccc(cc3)N=[N+]=[N-])NC(=O)[C@H](Cc3ccc(cc3)N=[N+]=[N-])NC(=O)CCCNC(=O)[C@@]3(Cc4cccc(Nc5nccs5)n4)CC[C@@H](CC3)Oc3cccc(Cl)c3F)C(N)=O)c3ccc(cc3oc2c1)=[N+](C)C
Show InChI InChI=1S/C75H77ClFN17O10S/c1-93(2)50-25-28-54-62(41-50)104-63-42-51(94(3)4)26-29-55(63)66(54)53-27-20-46(40-56(53)72(100)101)69(97)81-34-6-5-12-58(68(78)96)86-71(99)60(39-45-18-23-48(24-19-45)90-92-80)87-70(98)59(38-44-16-21-47(22-17-44)89-91-79)85-65(95)15-9-35-82-73(102)75(43-49-10-7-14-64(84-49)88-74-83-36-37-105-74)32-30-52(31-33-75)103-61-13-8-11-57(76)67(61)77/h7-8,10-11,13-14,16-29,36-37,40-42,52,58-60H,5-6,9,12,15,30-35,38-39,43H2,1-4H3,(H8-,78,81,82,83,84,85,86,87,88,95,96,97,98,99,100,101,102)/p+1/t52-,58-,59-,60-,75-/m0/s1
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n/an/an/a 1.90n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106628
PNG
(CHEMBL3600763)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)[C@@H](Cc2ccc(cc2)C(=O)c2ccccc2)NC(=O)CCCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C130H173ClFN35O21S3/c1-6-166-100-56-54-86(190(182,183)184)75-88(100)128(3,4)103(166)41-18-42-104-129(5,89-76-87(191(185,186)187)55-57-101(89)167(104)7-2)60-19-44-106(168)146-63-15-14-33-91(111(133)172)157-112(173)92(34-20-65-148-121(134)135)158-113(174)93(35-21-66-149-122(136)137)159-114(175)94(36-22-67-150-123(138)139)160-115(176)95(37-23-68-151-124(140)141)161-116(177)96(38-24-69-152-125(142)143)162-117(178)97(39-25-70-153-126(144)145)163-119(180)99(74-79-48-52-83(53-49-79)110(171)81-29-12-9-13-30-81)164-118(179)98(73-78-46-50-82(51-47-78)109(170)80-27-10-8-11-28-80)156-107(169)45-26-64-147-120(181)130(77-84-31-16-43-105(155-84)165-127-154-71-72-189-127)61-58-85(59-62-130)188-102-40-17-32-90(131)108(102)132/h8-13,16-18,27-32,40-43,46-57,71-72,75-76,85,91-99H,6-7,14-15,19-26,33-39,44-45,58-70,73-74,77H2,1-5H3,(H39-,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187)/p+1/t85-,91-,92-,93-,94-,95-,96-,97-,98-,99-,129?,130-/m1/s1
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n/an/an/a 6.5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50106625
PNG
(CHEMBL3600869)
Show SMILES CCN1\C(=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S(O)(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)[C@@H](Cc2ccc(cc2)N=[N+]=[N-])NC(=O)CCNC(=O)[C@@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C115H161ClFN41O19S3/c1-6-157-87-44-42-73(179(171,172)173)64-75(87)113(3,4)90(157)30-12-31-91-114(5,76-65-74(180(174,175)176)43-45-88(76)158(91)7-2)49-13-33-93(159)133-52-9-8-22-78(96(118)161)144-97(162)79(23-14-53-135-106(119)120)145-98(163)80(24-15-54-136-107(121)122)146-99(164)81(25-16-55-137-108(123)124)147-100(165)82(26-17-56-138-109(125)126)148-101(166)83(27-18-57-139-110(127)128)149-102(167)84(28-19-58-140-111(129)130)150-104(169)86(63-68-36-40-70(41-37-68)154-156-132)151-103(168)85(62-67-34-38-69(39-35-67)153-155-131)143-94(160)48-59-134-105(170)115(66-71-20-10-32-92(142-71)152-112-141-60-61-178-112)50-46-72(47-51-115)177-89-29-11-21-77(116)95(89)117/h10-12,20-21,29-32,34-45,60-61,64-65,72,78-86H,6-9,13-19,22-28,33,46-59,62-63,66H2,1-5H3,(H39-,118,119,120,121,122,123,124,125,126,127,128,129,130,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176)/p+1/t72-,78-,79-,80-,81-,82-,83-,84-,85-,86-,114?,115-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 2.5n/an/an/an/an/a



University of Tartu

Curated by ChEMBL


Assay Description
Binding affinity to purified recombinant full-length Aurora A (unknown origin) by fluorescence polarisation/anisotropy based equilibrium binding assa...


Bioorg Med Chem Lett 25: 3290-4 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.060
BindingDB Entry DOI: 10.7270/Q2C53NMT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%