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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'CDK2/Cyclin A'   
Target
(Institution)
LigandTarget
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
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50246253
PNG
(4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)-N-(4-(me...)
Show SMILES CC(C)n1c(C)ncc1-c1ccnc(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A/CDK2


Bioorg Med Chem Lett 18: 5487-92 (2008)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50117488
PNG
(CHEMBL217362 | H-His-Ala-Lys-Arg-Arg-Leu-Ile-Phe-N...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C48H82N18O8/c1-6-28(4)38(46(74)64-36(39(51)67)23-30-14-8-7-9-15-30)66-45(73)37(22-27(2)3)65-44(72)35(18-13-21-58-48(54)55)63-43(71)34(17-12-20-57-47(52)53)62-42(70)33(16-10-11-19-49)61-40(68)29(5)60-41(69)32(50)24-31-25-56-26-59-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H2,51,67)(H,56,59)(H,60,69)(H,61,68)(H,62,70)(H,63,71)(H,64,74)(H,65,72)(H,66,73)(H4,52,53,57)(H4,54,55,58)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378828
PNG
(CHEMBL1241134)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1S/C31H52FN13O6/c1-16(2)13-22(44-27(49)20(6-4-12-41-31(38)39)42-26(48)19(33)5-3-11-40-30(36)37)28(50)45-23(15-24(34)46)29(51)43-21(25(35)47)14-17-7-9-18(32)10-8-17/h7-10,16,19-23H,3-6,11-15,33H2,1-2H3,(H2,34,46)(H2,35,47)(H,42,48)(H,43,51)(H,44,49)(H,45,50)(H4,36,37,40)(H4,38,39,41)/t19-,20-,21-,22-,23-/m0/s1
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n/an/a 530n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378830
PNG
(CHEMBL1241136)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1S/C33H56FN11O6/c1-5-19(4)26(31(50)43-24(27(36)46)17-20-10-12-21(34)13-11-20)45-30(49)25(16-18(2)3)44-29(48)23(9-7-15-41-33(39)51)42-28(47)22(35)8-6-14-40-32(37)38/h10-13,18-19,22-26H,5-9,14-17,35H2,1-4H3,(H2,36,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,37,38,40)(H3,39,41,51)/t19-,22-,23-,24-,25-,26-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378815
PNG
(CHEMBL1241137)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C33H58N12O5/c1-5-20(4)26(31(50)43-24(27(35)46)18-21-11-7-6-8-12-21)45-30(49)25(17-19(2)3)44-29(48)23(14-10-16-41-33(38)39)42-28(47)22(34)13-9-15-40-32(36)37/h6-8,11-12,19-20,22-26H,5,9-10,13-18,34H2,1-4H3,(H2,35,46)(H,42,47)(H,43,50)(H,44,48)(H,45,49)(H4,36,37,40)(H4,38,39,41)/t20-,22-,23-,24-,25-,26-/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378817
PNG
(CHEMBL1241139)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(N)=O
Show InChI InChI=1S/C33H54ClN13O7/c1-17(2)13-24(30(53)47-25(16-26(35)49)31(54)45-23(27(36)50)15-19-7-4-8-20(34)14-19)46-29(52)22(10-6-12-42-33(39)40)44-28(51)21(43-18(3)48)9-5-11-41-32(37)38/h4,7-8,14,17,21-25H,5-6,9-13,15-16H2,1-3H3,(H2,35,49)(H2,36,50)(H,43,48)(H,44,51)(H,45,54)(H,46,52)(H,47,53)(H4,37,38,41)(H4,39,40,42)/t21-,22-,23-,24-,25-/m0/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378816
PNG
(CHEMBL1241138)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C33H55N13O7/c1-18(2)15-24(30(52)46-25(17-26(34)48)31(53)44-23(27(35)49)16-20-9-5-4-6-10-20)45-29(51)22(12-8-14-41-33(38)39)43-28(50)21(42-19(3)47)11-7-13-40-32(36)37/h4-6,9-10,18,21-25H,7-8,11-17H2,1-3H3,(H2,34,48)(H2,35,49)(H,42,47)(H,43,50)(H,44,53)(H,45,51)(H,46,52)(H4,36,37,40)(H4,38,39,41)/t21-,22-,23-,24-,25-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50378829
PNG
(CHEMBL1241135)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O
Show InChI InChI=1S/C30H49FN10O7/c1-16(2)14-23(28(46)38-17(3)25(43)40-22(24(33)42)15-18-8-10-19(31)11-9-18)41-27(45)21(7-5-13-37-30(35)48)39-26(44)20(32)6-4-12-36-29(34)47/h8-11,16-17,20-23H,4-7,12-15,32H2,1-3H3,(H2,33,42)(H,38,46)(H,39,44)(H,40,43)(H,41,45)(H3,34,36,47)(H3,35,37,48)/t17-,20-,21-,22-,23-/m0/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Binding affinity to Cyclin A by competitive binding assay


AAPS J 8: 204-21 (2006)

More data for this
Ligand-Target Pair
CDK2/Cyclin A


(Homo sapiens (human))
BDBM50059785
PNG
(CHEMBL3393766)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1/C48H81N17O9/c1-6-28(4)38(45(72)64-37(46(73)74)23-30-14-8-7-9-15-30)65-44(71)36(22-27(2)3)63-43(70)35(18-13-21-57-48(53)54)62-42(69)34(17-12-20-56-47(51)52)61-41(68)33(16-10-11-19-49)60-39(66)29(5)59-40(67)32(50)24-31-25-55-26-58-31/h7-9,14-15,25-29,32-38H,6,10-13,16-24,49-50H2,1-5H3,(H,55,58)(H,59,67)(H,60,66)(H,61,68)(H,62,69)(H,63,70)(H,64,72)(H,65,71)(H,73,74)(H4,51,52,56)(H4,53,54,57)/t28-,29-,32-,33-,34-,35-,36-,37-,38-/s2
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n/an/an/a 19n/an/an/an/an/a



University of South Carolina

Curated by ChEMBL


Assay Description
Binding affinity to cyclin A2 (174 to 432) (unknown origin) by fluorescence polarization assay


J Med Chem 58: 433-42 (2015)

More data for this
Ligand-Target Pair