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Compile Data Set for Download or QSAR

Found 236 hits of kd data for polymerid = 1325   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM109208
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-{[4- ...)
Show SMILES CCN1\C(=C\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@]2(Cc3cccc(Nc4nccs4)n3)CCC(CC2)Oc2cccc(Cl)c2F)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C60H70ClFN8O10S3/c1-6-69-47-26-24-41(82(74,75)76)36-43(47)58(3,4)50(69)20-9-8-10-21-51-59(5,44-37-42(83(77,78)79)25-27-48(44)70(51)7-2)30-15-23-53(71)64-33-12-11-18-46(55(63)72)67-56(73)60(38-39-16-13-22-52(66-39)68-57-65-34-35-81-57)31-28-40(29-32-60)80-49-19-14-17-45(61)54(49)62/h8-10,13-14,16-17,19-22,24-27,34-37,40,46H,6-7,11-12,15,18,23,28-33,38H2,1-5H3,(H6-,63,64,65,66,67,68,71,72,73,74,75,76,77,78,79)/t40?,46-,59?,60-/m1/s1
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n/an/an/a 0.200n/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)

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


(Homo sapiens (human))
BDBM109206
PNG
(2-[(1E,3E)-5-[(2E)-3-(3-{[(5R)-5-carbamoyl-5-[(4- ...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S(O)(=O)=O
Show InChI InChI=1S/C65H69ClFN9O11S2/c1-8-75-51-29-25-42(88(80,81)82)35-47(51)64(3,4)55(75)20-11-10-12-21-56-65(5,48-36-43(89(83,84)85)26-30-52(48)76(56)9-2)31-16-22-57(77)69-32-14-13-18-50(61(68)78)73-62(79)45-28-24-41(34-54(45)87-7)72-63-71-38-39-37-70-60(58-49(67)17-15-19-53(58)86-6)46-33-40(66)23-27-44(46)59(39)74-63/h10-12,15,17,19-21,23-30,33-36,38,50H,8-9,13-14,16,18,22,31-32,37H2,1-7H3,(H6-,68,69,71,72,73,74,77,78,79,80,81,82,83,84,85)/t50-,65?/m1/s1
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n/an/an/a 0.273n/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)

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


(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...


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


(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...


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


(Homo sapiens (human))
BDBM50038423
PNG
(CHEMBL3361128)
Show SMILES Oc1ccc(\C=C2\Oc3ccccc3C2=O)cc1O
Show InChI InChI=1S/C15H10O4/c16-11-6-5-9(7-12(11)17)8-14-15(18)10-3-1-2-4-13(10)19-14/h1-8,16-17H/b14-8+
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n/an/an/a 1.30n/an/an/an/an/a



Fudan University

Curated by ChEMBL


Assay Description
Binding affinity to AURKA (unknown origin)


Eur J Med Chem 89: 310-9 (2014)

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


(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...


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


(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...


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


(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
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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...


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


(Homo sapiens (human))
BDBM50394776
PNG
(CHEMBL2163388)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NCC(F)(F)F)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C25H26F3N9O2S/c1-15-11-20(34-33-15)31-22-19-3-2-9-37(19)35-24(32-22)40-18-6-4-17(5-7-18)30-21(38)13-36-10-8-16(12-36)23(39)29-14-25(26,27)28/h2-7,9,11,16H,8,10,12-14H2,1H3,(H,29,39)(H,30,38)(H2,31,32,33,34,35)/t16-/m1/s1
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n/an/an/a 2.5n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394789
PNG
(CHEMBL2163400)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)S(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C26H32N8O2S2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)37-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)38(36)26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-,38?/m1/s1
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n/an/an/a 2.80n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(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/an/a 3.90n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(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/an/a 4n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50394788
PNG
(CHEMBL2163401)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)S(=O)(=O)C(C)(C)C)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C26H32N8O3S2/c1-17-14-22(31-30-17)28-24-21-6-5-12-34(21)32-25(29-24)38-19-9-7-18(8-10-19)27-23(35)16-33-13-11-20(15-33)39(36,37)26(2,3)4/h5-10,12,14,20H,11,13,15-16H2,1-4H3,(H,27,35)(H2,28,29,30,31,32)/t20-/m1/s1
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n/an/an/a 4n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394783
PNG
(CHEMBL2163390)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCOCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H31N9O3S/c1-18-15-23(32-31-18)29-25-22-3-2-9-36(22)33-27(30-25)40-21-6-4-20(5-7-21)28-24(37)17-34-10-8-19(16-34)26(38)35-11-13-39-14-12-35/h2-7,9,15,19H,8,10-14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/an/a 4n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394782
PNG
(CHEMBL2163391)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(O)CC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H33N9O3S/c1-18-15-24(33-32-18)30-26-23-3-2-11-37(23)34-28(31-26)41-22-6-4-20(5-7-22)29-25(39)17-35-12-8-19(16-35)27(40)36-13-9-21(38)10-14-36/h2-7,11,15,19,21,38H,8-10,12-14,16-17H2,1H3,(H,29,39)(H2,30,31,32,33,34)/t19-/m1/s1
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n/an/an/a 4n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(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/an/a 4.10n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50394778
PNG
(CHEMBL2163395)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H31N9O2S/c1-17-14-23(33-32-17)30-25-22-6-3-12-36(22)34-27(31-25)39-21-9-7-20(8-10-21)28-24(37)16-35-13-11-18(15-35)26(38)29-19-4-2-5-19/h3,6-10,12,14,18-19H,2,4-5,11,13,15-16H2,1H3,(H,28,37)(H,29,38)(H2,30,31,32,33,34)/t18-/m1/s1
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n/an/an/a 4.20n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394799
PNG
(CHEMBL2163407)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCO)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C24H28N8O3S/c1-16-13-21(29-28-16)26-23-20-3-2-9-32(20)30-24(27-23)36-19-6-4-17(5-7-19)25-22(34)15-31-10-8-18(14-31)35-12-11-33/h2-7,9,13,18,33H,8,10-12,14-15H2,1H3,(H,25,34)(H2,26,27,28,29,30)/t18-/m1/s1
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n/an/an/a 4.5n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50352328
PNG
(CHEMBL1822648)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@@H](F)C4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C22H23FN8O2S/c1-13-9-19(28-27-13)25-21-17-3-2-8-31(17)29-22(26-21)34-15-6-4-14(5-7-15)24-20(33)12-30-10-16(23)18(32)11-30/h2-9,16,18,32H,10-12H2,1H3,(H,24,33)(H2,25,26,27,28,29)/t16-,18-/m0/s1
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n/an/an/a 5n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


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



University of Berne

Curated by ChEMBL


Assay Description
Binding affinity to human Aurora A kinase expressed in Escherichia coli BL21 cells incubated for 1 hr by active site directed binding competition ass...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50352325
PNG
(CHEMBL1822651)
Show SMILES COCCO[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
Show InChI InChI=1S/C25H30N8O4S/c1-16-12-22(30-29-16)27-24-19-4-3-9-33(19)31-25(28-24)38-18-7-5-17(6-8-18)26-23(35)15-32-13-20(34)21(14-32)37-11-10-36-2/h3-9,12,20-21,34H,10-11,13-15H2,1-2H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
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n/an/an/a 5n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50394795
PNG
(CHEMBL2163411)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)OCCCN4CCOCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C29H37N9O3S/c1-21-18-26(34-33-21)31-28-25-4-2-11-38(25)35-29(32-28)42-24-7-5-22(6-8-24)30-27(39)20-37-12-9-23(19-37)41-15-3-10-36-13-16-40-17-14-36/h2,4-8,11,18,23H,3,9-10,12-17,19-20H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-/m1/s1
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n/an/an/a 5.10n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM109207
PNG
(Compound II: Ac-D-Arg6-D-Lys(PromoFluor 647)-D-Lys...)
Show SMILES CCN1\C(=C\C=C\C=C\C2=[N+](CC)c3ccc(cc3C2(C)C)S([O-])(=O)=O)C(C)(CCCC(=O)NCCCCC(NC(=O)C(CCC[NH+]=C(N)N)NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(=O)C(CCCNC(N)=[NH2+])NC(C)=O)C(=O)NC(CCCCNC(=O)c2ccc(Nc3ncc4CN=C(c5cc(Cl)ccc5-c4n3)c3c(F)cccc3OC)cc2OC)C(N)=O)c2cc(ccc12)S([O-])(=O)=O
Show InChI InChI=1S/C109H155ClFN35O19S2/c1-9-145-82-45-41-66(166(158,159)160)58-71(82)108(4,5)86(145)36-12-11-13-37-87-109(6,72-59-67(167(161,162)163)42-46-83(72)146(87)10-2)47-19-38-88(148)125-48-16-15-28-76(95(152)137-74(92(112)149)27-14-17-49-126-93(150)69-44-40-65(57-85(69)165-8)136-107-134-61-63-60-133-91(89-73(111)26-18-35-84(89)164-7)70-56-64(110)39-43-68(70)90(63)144-107)138-96(153)78(31-22-52-129-103(117)118)140-98(155)80(33-24-54-131-105(121)122)142-100(157)81(34-25-55-132-106(123)124)143-99(156)79(32-23-53-130-104(119)120)141-97(154)77(30-21-51-128-102(115)116)139-94(151)75(135-62(3)147)29-20-50-127-101(113)114/h11-13,18,26,35-37,39-46,56-59,61,74-81H,9-10,14-17,19-25,27-34,38,47-55,60H2,1-8H3,(H38-,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,134,135,136,137,138,139,140,141,142,143,144,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163)/p+5
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n/an/an/a 5.20n/an/an/an/an/a



University of Tartu, Ravila 14A, 50411 Tartu (Estonia)



Assay Description
A stock solution was prepared containing complex of Aurora A and Compound I (final total concentrations of 6nM and 5nM, respectively). Separately, se...


Chembiochem 15: 443-50 (2014)

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


(Homo sapiens (human))
BDBM50394777
PNG
(CHEMBL2163387)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC(C)(C)C)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H33N9O2S/c1-17-14-22(33-32-17)29-24-21-6-5-12-36(21)34-26(30-24)39-20-9-7-19(8-10-20)28-23(37)16-35-13-11-18(15-35)25(38)31-27(2,3)4/h5-10,12,14,18H,11,13,15-16H2,1-4H3,(H,28,37)(H,31,38)(H2,29,30,32,33,34)/t18-/m1/s1
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n/an/an/a 5.60n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(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...


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


(Homo sapiens (human))
BDBM50394785
PNG
(CHEMBL2163404)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCC(F)(F)C4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H29F2N9O2S/c1-17-13-22(34-33-17)31-24-21-3-2-10-38(21)35-26(32-24)41-20-6-4-19(5-7-20)30-23(39)15-36-11-8-18(14-36)25(40)37-12-9-27(28,29)16-37/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t18-/m1/s1
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n/an/an/a 5.80n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase A catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50352327
PNG
(CHEMBL1822649)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)OC(C)(C)C(F)(F)F)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C26H29F3N8O3S/c1-15-11-21(34-33-15)31-23-18-5-4-10-37(18)35-24(32-23)41-17-8-6-16(7-9-17)30-22(39)14-36-12-19(38)20(13-36)40-25(2,3)26(27,28)29/h4-11,19-20,38H,12-14H2,1-3H3,(H,30,39)(H2,31,32,33,34,35)/t19-,20-/m0/s1
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n/an/an/a 6n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(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...


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


(Homo sapiens (human))
BDBM50394781
PNG
(CHEMBL2163392)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NCCN4CCOCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C29H36N10O3S/c1-20-17-25(35-34-20)32-27-24-3-2-10-39(24)36-29(33-27)43-23-6-4-22(5-7-23)31-26(40)19-38-11-8-21(18-38)28(41)30-9-12-37-13-15-42-16-14-37/h2-7,10,17,21H,8-9,11-16,18-19H2,1H3,(H,30,41)(H,31,40)(H2,32,33,34,35,36)/t21-/m1/s1
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n/an/an/a 6.30n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/an/a 6.30n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50394784
PNG
(CHEMBL2163389)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H33N9O2S/c1-19-16-24(33-32-19)30-26-23-6-5-14-37(23)34-28(31-26)40-22-9-7-21(8-10-22)29-25(38)18-35-15-11-20(17-35)27(39)36-12-3-2-4-13-36/h5-10,14,16,20H,2-4,11-13,15,17-18H2,1H3,(H,29,38)(H2,30,31,32,33,34)/t20-/m1/s1
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n/an/an/a 6.40n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(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
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/an/a 6.5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 29: 1046-51 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(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
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/an/a 6.5n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for AURKA kinase domain


Nat Biotechnol 26: 127-32 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase Aurora


(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...


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


(Homo sapiens (human))
BDBM50352298
PNG
(CHEMBL1822661)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](O)[C@H](C4)Oc4ccc(F)cc4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-22-3-2-12-37(22)35-28(32-27)41-21-10-6-19(7-11-21)30-26(39)16-36-14-23(38)24(15-36)40-20-8-4-18(29)5-9-20/h2-13,23-24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t23-,24+/m1/s1
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352300
PNG
(CHEMBL1822487)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nn3cc(NC(=O)CN4CCOCC4)cc23)[nH]n1
Show InChI InChI=1S/C26H29N9O3S/c1-16-12-22(32-31-16)29-24-21-13-19(27-23(36)15-34-8-10-38-11-9-34)14-35(21)33-26(30-24)39-20-6-4-18(5-7-20)28-25(37)17-2-3-17/h4-7,12-14,17H,2-3,8-11,15H2,1H3,(H,27,36)(H,28,37)(H2,29,30,31,32,33)
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352303
PNG
(CHEMBL1822490)
Show SMILES CN1CCN(CC1)C(=O)C(=O)Nc1cc2c(Nc3cc(C)n[nH]3)nc(Sc3ccc(NC(=O)C4CC4)cc3)nn2c1
Show InChI InChI=1S/C27H30N10O3S/c1-16-13-22(33-32-16)30-23-21-14-19(29-25(39)26(40)36-11-9-35(2)10-12-36)15-37(21)34-27(31-23)41-20-7-5-18(6-8-20)28-24(38)17-3-4-17/h5-8,13-15,17H,3-4,9-12H2,1-2H3,(H,28,38)(H,29,39)(H2,30,31,32,33,34)
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352323
PNG
(CHEMBL1822653)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)OCC4CC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C26H30N8O3S/c1-16-11-23(31-30-16)28-25-20-3-2-10-34(20)32-26(29-25)38-19-8-6-18(7-9-19)27-24(36)14-33-12-21(35)22(13-33)37-15-17-4-5-17/h2-3,6-11,17,21-22,35H,4-5,12-15H2,1H3,(H,27,36)(H2,28,29,30,31,32)/t21-,22-/m0/s1
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50401421
PNG
(CHEMBL2207503)
Show SMILES Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/an/a 7.5n/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase


J Med Chem 55: 8721-34 (2012)

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


(Homo sapiens (human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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US Patent
n/an/an/a 7.5n/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
The kinase selectivity was assessed by profiling Example 1 in a 442-kinase panel (386 non-mutant kinases) at a concentration of 1 μM using the K...


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


(Homo sapiens (human))
BDBM50352324
PNG
(CHEMBL1822652)
Show SMILES CC(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
Show InChI InChI=1S/C25H30N8O3S/c1-15(2)36-21-13-32(12-20(21)34)14-23(35)26-17-6-8-18(9-7-17)37-25-28-24(19-5-4-10-33(19)31-25)27-22-11-16(3)29-30-22/h4-11,15,20-21,34H,12-14H2,1-3H3,(H,26,35)(H2,27,28,29,30,31)/t20-,21-/m0/s1
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n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352326
PNG
(CHEMBL1822650)
Show SMILES CCC(C)(C)O[C@H]1CN(CC(=O)Nc2ccc(Sc3nc(Nc4cc(C)[nH]n4)c4cccn4n3)cc2)C[C@@H]1O
Show InChI InChI=1S/C27H34N8O3S/c1-5-27(3,4)38-22-15-34(14-21(22)36)16-24(37)28-18-8-10-19(11-9-18)39-26-30-25(20-7-6-12-35(20)33-26)29-23-13-17(2)31-32-23/h6-13,21-22,36H,5,14-16H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)/t21-,22-/m0/s1
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n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352307
PNG
(CHEMBL1822640)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C23H25FN8O2S/c1-14-9-20(29-28-14)26-22-19-3-2-8-32(19)30-23(27-22)35-18-6-4-16(5-7-18)25-21(34)12-31-11-15(24)10-17(31)13-33/h2-9,15,17,33H,10-13H2,1H3,(H,25,34)(H2,26,27,28,29,30)/t15-,17-/m0/s1
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n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352309
PNG
(CHEMBL1822638)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC(F)(F)C[C@H]4CO)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C23H24F2N8O2S/c1-14-9-19(30-29-14)27-21-18-3-2-8-33(18)31-22(28-21)36-17-6-4-15(5-7-17)26-20(35)11-32-13-23(24,25)10-16(32)12-34/h2-9,16,34H,10-13H2,1H3,(H,26,35)(H2,27,28,29,30,31)/t16-/m0/s1
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n/an/an/a 8n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50394786
PNG
(CHEMBL2163403)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)N4CCCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H31N9O2S/c1-18-15-23(32-31-18)29-25-22-5-4-13-36(22)33-27(30-25)39-21-8-6-20(7-9-21)28-24(37)17-34-14-10-19(16-34)26(38)35-11-2-3-12-35/h4-9,13,15,19H,2-3,10-12,14,16-17H2,1H3,(H,28,37)(H2,29,30,31,32,33)/t19-/m1/s1
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n/an/an/a 8.80n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora kinase A catalytic domain by competition binding assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50352310
PNG
(CHEMBL1822637)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@@H](C[C@H]4CO)OC(C)(C)C)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C27H34N8O3S/c1-17-12-23(32-31-17)29-25-22-6-5-11-35(22)33-26(30-25)39-21-9-7-18(8-10-21)28-24(37)15-34-14-20(13-19(34)16-36)38-27(2,3)4/h5-12,19-20,36H,13-16H2,1-4H3,(H,28,37)(H2,29,30,31,32,33)/t19-,20+/m0/s1
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n/an/an/a 9n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(Homo sapiens (human))
BDBM50352321
PNG
(CHEMBL1822655)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](OC(C)(C)C)C(C4)N=O)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C26H31N9O3S/c1-16-12-22(31-30-16)28-24-20-6-5-11-35(20)32-25(29-24)39-18-9-7-17(8-10-18)27-23(36)15-34-13-19(33-37)21(14-34)38-26(2,3)4/h5-12,19,21H,13-15H2,1-4H3,(H,27,36)(H2,28,29,30,31,32)/t19?,21-/m0/s1
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n/an/an/a 9n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

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


(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...


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


(Homo sapiens (human))
BDBM50394779
PNG
(CHEMBL2163394)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4CC[C@H](C4)C(=O)NC4CCCC4)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H33N9O2S/c1-18-15-24(34-33-18)31-26-23-7-4-13-37(23)35-28(32-26)40-22-10-8-21(9-11-22)29-25(38)17-36-14-12-19(16-36)27(39)30-20-5-2-3-6-20/h4,7-11,13,15,19-20H,2-3,5-6,12,14,16-17H2,1H3,(H,29,38)(H,30,39)(H2,31,32,33,34,35)/t19-/m1/s1
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n/an/an/a 9.30n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Inhibition of Aurora kinase A autophosphorylation in human HEK293 cells after 2 hrs by phosphor antibody readout assay


J Med Chem 55: 3250-60 (2012)

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


(Homo sapiens (human))
BDBM50352320
PNG
(CHEMBL1822656)
Show SMILES Cc1cc(Nc2nc(Sc3ccc(NC(=O)CN4C[C@H](O)[C@H](C4)Oc4ccccc4F)cc3)nn3cccc23)n[nH]1
Show InChI InChI=1S/C28H27FN8O3S/c1-17-13-25(34-33-17)31-27-21-6-4-12-37(21)35-28(32-27)41-19-10-8-18(9-11-19)30-26(39)16-36-14-22(38)24(15-36)40-23-7-3-2-5-20(23)29/h2-13,22,24,38H,14-16H2,1H3,(H,30,39)(H2,31,32,33,34,35)/t22-,24-/m0/s1
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n/an/an/a 10n/an/an/an/an/a



Ambit Biosciences Corporation

Curated by ChEMBL


Assay Description
Binding affinity to Aurora A kinase catalytic domain by competitive binding assay


Bioorg Med Chem Lett 21: 5296-300 (2011)

More data for this
Ligand-Target Pair
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