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PubMed code 22004849

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))
BDBM50363992
PNG
(CHEMBL1950043)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O)[C@@H](C)O |r,wU:8.8,22.24,36.44,43.48,54.80,75.82,4.3,wD:64.73,58.63,(38.16,-16.42,;38.17,-14.87,;39.66,-14.47,;37.4,-13.53,;35.86,-13.54,;35.08,-12.21,;34.64,-9.81,;33.14,-9.8,;35.09,-8.4,;36.53,-7.83,;37.86,-8.61,;38.02,-10.14,;39.53,-10.46,;40.3,-9.13,;41.78,-8.82,;42.26,-7.37,;41.24,-6.22,;39.74,-6.54,;39.27,-7.99,;33.75,-7.6,;33.76,-6.06,;35.1,-5.31,;32.51,-5.39,;32.57,-3.85,;33.93,-3.12,;35.32,-3.79,;36.4,-2.68,;35.67,-1.31,;36.2,.13,;35.2,1.31,;33.68,1.04,;33.16,-.41,;34.15,-1.58,;31.1,-6.01,;29.77,-5.25,;29.77,-3.71,;28.43,-6,;27,-5.6,;26.16,-6.83,;27.08,-8,;28.48,-7.48,;29.76,-8.35,;31.14,-7.67,;29.75,-9.89,;28.4,-10.64,;27.07,-9.85,;25.72,-10.6,;24.39,-9.81,;23.03,-10.57,;21.71,-9.78,;23.01,-12.11,;31.08,-10.66,;31.07,-12.2,;32.4,-12.99,;29.73,-12.97,;29.72,-14.51,;28.38,-15.27,;27.06,-14.5,;28.38,-16.81,;27.04,-17.58,;29.71,-17.59,;31.04,-16.82,;32.46,-17.56,;33.79,-16.78,;35.12,-17.56,;35.88,-16.22,;35.1,-14.89,;33.56,-14.91,;35.89,-18.89,;37.43,-18.89,;35.12,-20.22,;35.89,-21.55,;35.13,-22.88,;35.89,-24.23,;33.59,-22.88,;28.39,-12.19,;27.05,-12.96,;27.29,-11.09,)|
Show InChI InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
PDB
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2.72E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Mixed type inhibition of human aurora A using kemptide as a substrate by double reciprocal plot analysis


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363992
PNG
(CHEMBL1950043)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O)[C@@H](C)O |r,wU:8.8,22.24,36.44,43.48,54.80,75.82,4.3,wD:64.73,58.63,(38.16,-16.42,;38.17,-14.87,;39.66,-14.47,;37.4,-13.53,;35.86,-13.54,;35.08,-12.21,;34.64,-9.81,;33.14,-9.8,;35.09,-8.4,;36.53,-7.83,;37.86,-8.61,;38.02,-10.14,;39.53,-10.46,;40.3,-9.13,;41.78,-8.82,;42.26,-7.37,;41.24,-6.22,;39.74,-6.54,;39.27,-7.99,;33.75,-7.6,;33.76,-6.06,;35.1,-5.31,;32.51,-5.39,;32.57,-3.85,;33.93,-3.12,;35.32,-3.79,;36.4,-2.68,;35.67,-1.31,;36.2,.13,;35.2,1.31,;33.68,1.04,;33.16,-.41,;34.15,-1.58,;31.1,-6.01,;29.77,-5.25,;29.77,-3.71,;28.43,-6,;27,-5.6,;26.16,-6.83,;27.08,-8,;28.48,-7.48,;29.76,-8.35,;31.14,-7.67,;29.75,-9.89,;28.4,-10.64,;27.07,-9.85,;25.72,-10.6,;24.39,-9.81,;23.03,-10.57,;21.71,-9.78,;23.01,-12.11,;31.08,-10.66,;31.07,-12.2,;32.4,-12.99,;29.73,-12.97,;29.72,-14.51,;28.38,-15.27,;27.06,-14.5,;28.38,-16.81,;27.04,-17.58,;29.71,-17.59,;31.04,-16.82,;32.46,-17.56,;33.79,-16.78,;35.12,-17.56,;35.88,-16.22,;35.1,-14.89,;33.56,-14.91,;35.89,-18.89,;37.43,-18.89,;35.12,-20.22,;35.89,-21.55,;35.13,-22.88,;35.89,-24.23,;33.59,-22.88,;28.39,-12.19,;27.05,-12.96,;27.29,-11.09,)|
Show InChI InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
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3.15E+4n/an/an/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human aurora-A using kemptide as a substrate by double reciprocal plot analysis


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363993
PNG
(CHEMBL1950044)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O |r,wU:61.69,8.8,4.3,19.20,30.35,47.49,wD:37.39,43.73,(42.83,.75,;42.77,-.8,;44.08,-1.62,;41.41,-1.51,;41.35,-3.05,;39.94,-3.69,;38.6,-2.92,;38.6,-1.37,;37.27,-3.68,;35.92,-2.92,;35.91,-1.38,;37.24,-.6,;37.22,.94,;35.87,1.7,;34.55,.9,;34.57,-.64,;37.31,-5.17,;35.95,-5.94,;34.63,-5.16,;35.93,-7.51,;34.59,-8.27,;33.26,-7.48,;31.92,-8.24,;30.59,-7.46,;30.6,-5.92,;29.27,-5.14,;31.95,-5.16,;37.29,-8.3,;37.29,-9.84,;38.62,-10.61,;35.94,-10.61,;34.48,-10.14,;33.58,-11.39,;34.48,-12.63,;35.95,-12.15,;37.28,-12.92,;38.62,-12.15,;37.28,-14.47,;35.94,-15.23,;38.61,-15.24,;39.95,-14.47,;41.29,-15.24,;42.63,-14.47,;43.96,-15.24,;44.72,-13.91,;43.94,-12.57,;42.4,-12.58,;44.7,-11.24,;46.24,-11.23,;47.03,-12.55,;46.42,-13.96,;47.57,-14.99,;48.89,-14.2,;50.35,-14.67,;51.49,-13.63,;51.15,-12.13,;49.69,-11.68,;48.57,-12.7,;43.92,-9.9,;43.48,-7.49,;41.98,-7.47,;43.77,-6.03,;44.86,-5.16,;44.35,-3.84,;42.95,-3.93,;42.59,-5.27,;42.6,-3.74,;43.92,-2.95,;44.73,-16.58,;46.27,-16.58,;43.96,-17.92,;44.73,-19.26,;43.97,-20.59,;44.73,-21.93,;42.42,-20.59,)|
Show InChI InChI=1S/C50H70N14O9S2/c1-28(2)21-37-49(73)64-20-10-17-40(64)47(71)60-36(23-30-24-56-33-14-7-6-13-31(30)33)45(69)62-38(42(66)57-25-41(52)65)27-75-74-26-32(51)48(72)63-19-9-16-39(63)46(70)58-34(15-8-18-55-50(53)54)43(67)59-35(44(68)61-37)22-29-11-4-3-5-12-29/h3-7,11-14,24,28,32,34-40,56H,8-10,15-23,25-27,51H2,1-2H3,(H2,52,65)(H,57,66)(H,58,70)(H,59,67)(H,60,71)(H,61,68)(H,62,69)(H4,53,54,55)/t32-,34-,35-,36-,37-,38-,39-,40-/m0/s1
PDB
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363992
PNG
(CHEMBL1950043)
Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O)[C@@H](C)O |r,wU:8.8,22.24,36.44,43.48,54.80,75.82,4.3,wD:64.73,58.63,(38.16,-16.42,;38.17,-14.87,;39.66,-14.47,;37.4,-13.53,;35.86,-13.54,;35.08,-12.21,;34.64,-9.81,;33.14,-9.8,;35.09,-8.4,;36.53,-7.83,;37.86,-8.61,;38.02,-10.14,;39.53,-10.46,;40.3,-9.13,;41.78,-8.82,;42.26,-7.37,;41.24,-6.22,;39.74,-6.54,;39.27,-7.99,;33.75,-7.6,;33.76,-6.06,;35.1,-5.31,;32.51,-5.39,;32.57,-3.85,;33.93,-3.12,;35.32,-3.79,;36.4,-2.68,;35.67,-1.31,;36.2,.13,;35.2,1.31,;33.68,1.04,;33.16,-.41,;34.15,-1.58,;31.1,-6.01,;29.77,-5.25,;29.77,-3.71,;28.43,-6,;27,-5.6,;26.16,-6.83,;27.08,-8,;28.48,-7.48,;29.76,-8.35,;31.14,-7.67,;29.75,-9.89,;28.4,-10.64,;27.07,-9.85,;25.72,-10.6,;24.39,-9.81,;23.03,-10.57,;21.71,-9.78,;23.01,-12.11,;31.08,-10.66,;31.07,-12.2,;32.4,-12.99,;29.73,-12.97,;29.72,-14.51,;28.38,-15.27,;27.06,-14.5,;28.38,-16.81,;27.04,-17.58,;29.71,-17.59,;31.04,-16.82,;32.46,-17.56,;33.79,-16.78,;35.12,-17.56,;35.88,-16.22,;35.1,-14.89,;33.56,-14.91,;35.89,-18.89,;37.43,-18.89,;35.12,-20.22,;35.89,-21.55,;35.13,-22.88,;35.89,-24.23,;33.59,-22.88,;28.39,-12.19,;27.05,-12.96,;27.29,-11.09,)|
Show InChI InChI=1S/C51H71N15O10S2/c1-26(2)18-36-45(71)64-39(44(70)59-23-41(53)68)25-78-77-24-32(52)43(69)65-42(27(3)67)49(75)60-35(14-8-16-56-51(54)55)50(76)66-17-9-15-40(66)48(74)63-38(20-29-22-58-34-13-7-5-11-31(29)34)47(73)62-37(46(72)61-36)19-28-21-57-33-12-6-4-10-30(28)33/h4-7,10-13,21-22,26-27,32,35-40,42,57-58,67H,8-9,14-20,23-25,52H2,1-3H3,(H2,53,68)(H,59,70)(H,60,75)(H,61,72)(H,62,73)(H,63,74)(H,64,71)(H,65,69)(H4,54,55,56)/t27-,32+,35+,36+,37+,38+,39+,40+,42+/m1/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363995
PNG
(CHEMBL1950040)
Show SMILES [#6]-[#6@@H](-[#8])-[#6@@H]-1-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8])=O)-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#7])=O |r|
Show InChI InChI=1S/C35H60N16O12S2/c1-16(52)26-33(63)51-10-4-7-22(51)32(62)47-19(6-3-9-43-35(40)41)30(60)46-18(5-2-8-42-34(38)39)31(61)49-21(29(59)44-12-23(37)53)15-65-64-14-17(36)27(57)48-20(11-25(55)56)28(58)45-13-24(54)50-26/h16-22,26,52H,2-15,36H2,1H3,(H2,37,53)(H,44,59)(H,45,58)(H,46,60)(H,47,62)(H,48,57)(H,49,61)(H,50,54)(H,55,56)(H4,38,39,42)(H4,40,41,43)/t16-,17+,18+,19+,20+,21+,22+,26+/m1/s1
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n/an/a 9.10E+4n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363996
PNG
(CHEMBL1950041)
Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CSSC[C@H](NC1=O)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C34H51N13O13S2/c1-15(48)27-33(59)45-21(30(56)39-10-24(37)50)13-62-61-12-17(35)28(54)44-20(7-16-9-38-14-41-16)34(60)47-6-2-3-22(47)32(58)43-18(4-5-23(36)49)29(55)40-11-25(51)42-19(8-26(52)53)31(57)46-27/h9,14-15,17-22,27,48H,2-8,10-13,35H2,1H3,(H2,36,49)(H2,37,50)(H,38,41)(H,39,56)(H,40,55)(H,42,51)(H,43,58)(H,44,54)(H,45,59)(H,46,57)(H,52,53)/t15-,17+,18+,19+,20+,21+,22+,27+/m1/s1
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n/an/a 1.37E+5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363997
PNG
(CHEMBL1950042)
Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C36H55N13O10S2/c1-18(2)29-36(59)49-10-4-6-25(49)34(57)46-23(31(54)41-13-27(39)51)16-61-60-15-20(37)30(53)42-14-28(52)44-22(11-19-12-40-17-43-19)35(58)48-9-3-5-24(48)33(56)45-21(32(55)47-29)7-8-26(38)50/h12,17-18,20-25,29H,3-11,13-16,37H2,1-2H3,(H2,38,50)(H2,39,51)(H,40,43)(H,41,54)(H,42,53)(H,44,52)(H,45,56)(H,46,57)(H,47,55)/t20-,21-,22-,23-,24-,25-,29-/m0/s1
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n/an/a 2.34E+5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50363994
PNG
(CHEMBL1950039)
Show SMILES CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O)C(=O)NCC(N)=O |r|
Show InChI InChI=1S/C41H55N13O11S2/c1-20(2)34-41(65)54-9-5-8-30(54)40(64)51-26(10-21-13-45-25-7-4-3-6-23(21)25)38(62)50-27(11-22-14-44-19-48-22)39(63)52-29(37(61)46-15-31(43)55)18-67-66-17-24(42)35(59)49-28(12-33(57)58)36(60)47-16-32(56)53-34/h3-4,6-7,13-14,19-20,24,26-30,34,45H,5,8-12,15-18,42H2,1-2H3,(H2,43,55)(H,44,48)(H,46,61)(H,47,60)(H,49,59)(H,50,62)(H,51,64)(H,52,63)(H,53,56)(H,57,58)/t24-,26-,27-,28-,29-,30-,34-/m0/s1
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n/an/a 2.42E+5n/an/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Inhibition of human Aurora A assessed as inhibition of [gamma-33P]ATP incorporation into substrate after 1 hr by liquid scintillation counting


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM60927
PNG
(1-anilinonaphthalene-8-sulfonic acid | 8-Anilino-1...)
Show SMILES OS(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12
Show InChI InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
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PDB
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n/an/an/a 3.70E+4n/an/an/an/an/a



University of Arizona

Curated by ChEMBL


Assay Description
Binding affinity to human Cdk2 by fluorescence spectroscopy


Bioorg Med Chem 19: 6743-9 (2011)


Article DOI: 10.1016/j.bmc.2011.09.049
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
* indicates data uncertainty>20%