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Compile Data Set for Download or QSAR

Found 3933 hits Enz. Inhib. hit(s) with Target = 'Cyclin-dependent kinase 2'   
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
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM12621
PNG
(2,4-Diamino-5-ketopyrimidine 39 | 5-[(2,3-difluoro...)
Show SMILES COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(CC2)S(C)(=O)=O)nc1N
Show InChI InChI=1S/C18H21F2N5O4S/c1-29-13-4-3-12(19)15(20)14(13)16(26)11-9-22-18(24-17(11)21)23-10-5-7-25(8-6-10)30(2,27)28/h3-4,9-10H,5-8H2,1-2H3,(H3,21,22,23,24)
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n/an/an/a 0.530n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK2 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50326053
PNG
(CHEMBL608533 | PKC-412)
Show SMILES CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13)N(C)C(=O)c1ccccc1
Show InChI InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26-,32-,35+/m1/s1
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n/an/an/a>1n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length CDK2


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444933
PNG
(CHEMBL3099763)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m0/s1
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n/an/an/a 5n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK2 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 7n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length CDK2


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM91782
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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n/an/an/a 8n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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n/an/an/a 8.10n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Average Binding Constant for CDK2; NA=Not Active at 10 uM


Nat Biotechnol 23: 329-36 (2005)


Article DOI: 10.1038/nbt1068
BindingDB Entry DOI: 10.7270/Q2V69J3T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225323
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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n/an/an/a 8.43n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 20n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK2 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50308060
PNG
(16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,1...)
Show SMILES C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4C(=O)NCc4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
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n/an/an/a 20n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding affinity to CDK2


Blood 114: 2984-92 (2009)


Article DOI: 10.1182/blood-2009-05-222034
BindingDB Entry DOI: 10.7270/Q2PN95V2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225321
PNG
(CS247)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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n/an/an/a 22.6n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7727
PNG
((3Z)-N-[(2,6-dimethoxyphenyl)methyl]-2-oxo-3-[2-(4...)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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n/an/an/a 23n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM6866
PNG
(1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...)
Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F
Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
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n/an/an/a 23n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length CDK2


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444918
PNG
(CHEMBL3099753)
Show SMILES COC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(\C=C\c3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C29H25ClN2O5/c1-37-17-22(14-19-6-11-23(33)12-7-19)31-28(34)27-16-25(29(35)36)24-15-20(8-13-26(24)32-27)3-2-18-4-9-21(30)10-5-18/h2-13,15-16,22,33H,14,17H2,1H3,(H,31,34)(H,35,36)/b3-2+/t22-/m0/s1
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n/an/an/a 25n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM24654
PNG
(4-N-(2,6-dichlorobenzene)-3-N-(piperidin-4-yl)-1H-...)
Show SMILES Clc1cccc(Cl)c1C(=O)Nc1cn[nH]c1C(=O)NC1CCNCC1
Show InChI InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
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n/an/an/a 30n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK2 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225319
PNG
(CS245)
Show SMILES O=C1Nc2ccc3ncsc3c2\C1=C\Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
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n/an/an/a 35.8n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7772
PNG
(5-({[(12Z)-11-oxo-3-thia-5,10-diazatricyclo[7.3.0....)
Show SMILES O=C1Nc2ccc3ncsc3c2C1C=Nc1ccc2CS(=O)(=O)Cc2c1
Show InChI InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,13H,7-8H2,(H,21,22)
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n/an/an/a 36n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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n/an/an/a 40n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91736
PNG
(CS11)
Show SMILES O=C(Cc1ccc(OCC[NH+]2CCCC2)cc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)/p+1
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n/an/an/a 43.7n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM91736
PNG
(CS11)
Show SMILES O=C(Cc1ccc(OCC[NH+]2CCCC2)cc1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C20H26N4O2/c25-20(21-19-14-18(22-23-19)16-5-6-16)13-15-3-7-17(8-4-15)26-12-11-24-9-1-2-10-24/h3-4,7-8,14,16H,1-2,5-6,9-13H2,(H2,21,22,23,25)/p+1
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n/an/an/a 44n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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n/an/an/a 44.8n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8068
PNG
(2-Anilino-4-(thiazol-5-yl)pyrimidine deriv. 39 | 2...)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1Cl
Show InChI InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
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n/an/an/a 45n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91783
PNG
(CS262)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
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n/an/an/a 47n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225325
PNG
(CS262)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)\C(=N/Nc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
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n/an/an/a 47.3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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n/an/an/a 48n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM154576
PNG
(K03861 (1))
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1
Show InChI InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)
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n/an/an/a 50n/an/an/a7.5834.45



University of Oxford



Assay Description
All ITC experiments were performed using a VP-ITC (Microcal, Northampton, MA) instrument at 10 or 15 C in 50 mM HEPES, pH 7.5, 300 mM NaCl, and 1 mM...


ACS Chem Biol 10: 2116-25 (2015)


Article DOI: 10.1021/acschembio.5b00398
BindingDB Entry DOI: 10.7270/Q2VH5MKH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444935
PNG
(CHEMBL3099761)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(ccc2n1)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C28H21F3N2O6/c1-39-27(38)24(11-15-5-8-19(34)9-6-15)33-25(35)23-14-21(26(36)37)20-13-17(7-10-22(20)32-23)16-3-2-4-18(12-16)28(29,30)31/h2-10,12-14,24,34H,11H2,1H3,(H,33,35)(H,36,37)/t24-/m0/s1
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n/an/an/a 50n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CDK2 by isothermal titration calorimetric analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91754
PNG
(CS17)
Show SMILES Cc1nc(NCC=C)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
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n/an/an/a 53.9n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91754
PNG
(CS17)
Show SMILES Cc1nc(NCC=C)sc1-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C17H16N6O2S/c1-3-8-19-17-20-11(2)15(26-17)14-7-9-18-16(22-14)21-12-5-4-6-13(10-12)23(24)25/h3-7,9-10H,1,8H2,2H3,(H,19,20)(H,18,21,22)
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n/an/an/a 54n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444934
PNG
(CHEMBL3099762)
Show SMILES COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(O)=O)c2cc(CCc3ccc(Cl)cc3)ccc2n1
Show InChI InChI=1S/C29H25ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h4-14,16,26,33H,2-3,15H2,1H3,(H,32,34)(H,35,36)/t26-/m0/s1
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n/an/an/a 55n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human CDK2 by isothermal titration calorimetric analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91761
PNG
(CS19)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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n/an/an/a 61.7n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM91761
PNG
(CS19)
Show SMILES CN(C)c1ccc(Nc2nccc(n2)-c2sc(C)nc2C)cc1[N+]([O-])=O
Show InChI InChI=1S/C17H18N6O2S/c1-10-16(26-11(2)19-10)13-7-8-18-17(21-13)20-12-5-6-14(22(3)4)15(9-12)23(24)25/h5-9H,1-4H3,(H,18,20,21)
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n/an/an/a 62n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/an/a 69n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for full-length CDK2


Nat Biotechnol 26: 127-32 (2008)


Article DOI: 10.1038/nbt1358
BindingDB Entry DOI: 10.7270/Q2TT4RX2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5931
PNG
(BMS-387072 | CHEMBL296468 | N-(5-{[(5-tert-butyl-1...)
Show SMILES CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
Show InChI InChI=1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)
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n/an/an/a 69n/an/an/an/an/a



Ambit Biosciences

Curated by ChEMBL


Assay Description
Binding constant for CDK2 kinase domain


Nat Biotechnol 29: 1046-51 (2011)


Article DOI: 10.1038/nbt.1990
BindingDB Entry DOI: 10.7270/Q25D8S70
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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n/an/an/a 72.7n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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n/an/an/a 73n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50444932
PNG
(CHEMBL3099764)
Show SMILES CCCCCCc1ccc2nc(cc(C(O)=O)c2c1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC
Show InChI InChI=1S/C27H30N2O6/c1-3-4-5-6-7-17-10-13-22-20(14-17)21(26(32)33)16-23(28-22)25(31)29-24(27(34)35-2)15-18-8-11-19(30)12-9-18/h8-14,16,24,30H,3-7,15H2,1-2H3,(H,29,31)(H,32,33)/t24-/m0/s1
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n/an/an/a 76n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis


Bioorg Med Chem Lett 24: 199-203 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.041
BindingDB Entry DOI: 10.7270/Q2SN0BF8
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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n/an/an/a 77n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91749
PNG
(CS16)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2cccc(c2)[N+]([O-])=O)n1
Show InChI InChI=1S/C15H13N5O2S/c1-9-14(23-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(8-11)20(21)22/h3-8H,1-2H3,(H,16,18,19)
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n/an/an/a 77.3n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7163
PNG
(3-Phenylacetamidoaminopyrazole deriv. 40 | CS10 | ...)
Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
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n/an/an/a 79n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225315
PNG
(CS10)
Show SMILES O=C(Cc1ccc(cc1)-c1cccs1)Nc1cc([nH]n1)C1CC1
Show InChI InChI=1S/C18H17N3OS/c22-18(19-17-11-15(20-21-17)13-7-8-13)10-12-3-5-14(6-4-12)16-2-1-9-23-16/h1-6,9,11,13H,7-8,10H2,(H2,19,20,21,22)
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n/an/an/a 79n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7722
PNG
((3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-s...)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
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n/an/an/a 82n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225324
PNG
(CS261)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc2c[nH]cn2)cc1
Show InChI InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
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n/an/an/a 82.2n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91783
PNG
(CS262)
Show SMILES CC(C)COC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1
Show InChI InChI=1S/C19H20N4O5S/c1-11(2)10-28-19(25)12-3-8-16-15(9-12)17(18(24)21-16)23-22-13-4-6-14(7-5-13)29(20,26)27/h3-9,11,22H,10H2,1-2H3,(H2,20,26,27)(H,21,23,24)
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n/an/an/a 88n/an/an/a7.525



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM225323
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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n/an/an/a 98.6n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method1


D3R 220: (2015)


BindingDB Entry DOI: 10.7270/Q21J98M7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM91782
PNG
(CS260)
Show SMILES NS(=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(O)=O)cc1
Show InChI InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
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n/an/an/a 99n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM8046
PNG
((4-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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n/an/an/a 121n/an/an/a7.525



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8046
PNG
((4-Fluorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(F)cc2)n1
Show InChI InChI=1S/C15H13FN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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n/an/an/a 121n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50312990
PNG
((R,S)-3-(3-(2,3-dihydroxypropylamino)phenyl)-4-(5-...)
Show SMILES Cn1cc(C2=C(C(=O)NC2=O)c2cccc(NCC(O)CO)c2)c2cc(F)ccc12
Show InChI InChI=1S/C22H20FN3O4/c1-26-10-17(16-8-13(23)5-6-18(16)26)20-19(21(29)25-22(20)30)12-3-2-4-14(7-12)24-9-15(28)11-27/h2-8,10,15,24,27-28H,9,11H2,1H3,(H,25,29,30)
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Article
PubMed
n/an/an/a 150n/an/an/an/an/a



Roche Palo Alto

Curated by ChEMBL


Assay Description
Inhibition of CDK2


Bioorg Med Chem Lett 20: 1693-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.038
BindingDB Entry DOI: 10.7270/Q2ZK5HNS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM8043
PNG
((4-chlorophenyl)-[4-(2,4-dimethylthiazol-5-yl)pyri...)
Show SMILES Cc1nc(C)c(s1)-c1ccnc(Nc2ccc(Cl)cc2)n1
Show InChI InChI=1S/C15H13ClN4S/c1-9-14(21-10(2)18-9)13-7-8-17-15(20-13)19-12-5-3-11(16)4-6-12/h3-8H,1-2H3,(H,17,19,20)
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n/an/an/a 151n/an/an/an/an/a



D3R



Assay Description
OctetRed_Method2


D3R 219: (2015)


BindingDB Entry DOI: 10.7270/Q25B01BH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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