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Compile Data Set for Download or QSAR

Found 95 hits Enz. Inhib. hit(s) with all data for entry = 50039284   
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))
BDBM7646
PNG
(CHEMBL102926 | Imidazo[1,2-a]pyridine deriv. 6 | N...)
Show SMILES CN(C)CC(O)COc1ccc(Nc2nccc(n2)-c2c(C)nc3ccccn23)cc1
Show InChI InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)
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n/an/a 1n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50164693
PNG
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 1n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM6619
PNG
(3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...)
Show SMILES O=C(Nc1ccccn1)Nc1cccc2C(=O)N3CCC[C@@H]3c12
Show InChI InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50164693
PNG
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens-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/a 3.20n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50378826
PNG
(CHEMBL1241758)
Show SMILES O=C(Nc1cc(c[nH]1)C1CCC1)Nc1cccc2ccncc12
Show InChI InChI=1S/C18H18N4O/c23-18(22-17-9-14(10-20-17)12-3-1-4-12)21-16-6-2-5-13-7-8-19-11-15(13)16/h2,5-12,20H,1,3-4H2,(H2,21,22,23)
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n/an/a 5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM6939
PNG
(4-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O5/c1-35-16-11-7-13(8-12-16)21-20-22(28-27-21)17-3-2-4-18(19(17)23(20)32)26-25(34)30-29-24(33)14-5-9-15(31)10-6-14/h2-12,31H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50378823
PNG
(CHEMBL1241849)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2cccc(c2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C23H25N5O2S/c1-27(2)15-13-25-31(29,30)21-11-9-19(10-12-21)26-20-7-5-6-18(16-20)22-17-24-23-8-3-4-14-28(22)23/h3-12,14,16-17,25-26H,13,15H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7646
PNG
(CHEMBL102926 | Imidazo[1,2-a]pyridine deriv. 6 | N...)
Show SMILES CN(C)CC(O)COc1ccc(Nc2nccc(n2)-c2c(C)nc3ccccn23)cc1
Show InChI InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)
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n/an/a 5n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50378552
PNG
(CHEMBL291324)
Show SMILES Nc1nc(N)c(N=O)c(=O)[nH]1
Show InChI InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
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n/an/a 6n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50378820
PNG
(CHEMBL1241567)
Show SMILES CCCCOc1c(ccc2[nH]ncc12)C(=O)c1c(F)cc(C)cc1F
Show InChI InChI=1S/C19H18F2N2O2/c1-3-4-7-25-19-12(5-6-16-13(19)10-22-23-16)18(24)17-14(20)8-11(2)9-15(17)21/h5-6,8-10H,3-4,7H2,1-2H3,(H,22,23)
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n/an/a 6n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM6939
PNG
(4-hydroxy-N-({[3-(4-methoxyphenyl)-4-oxo-2H,4H-ind...)
Show SMILES COc1ccc(cc1)-c1n[nH]c2-c3cccc(NC(=O)NNC(=O)c4ccc(O)cc4)c3C(=O)c12
Show InChI InChI=1S/C25H19N5O5/c1-35-16-11-7-13(8-12-16)21-20-22(28-27-21)17-3-2-4-18(19(17)23(20)32)26-25(34)30-29-24(33)14-5-9-15(31)10-6-14/h2-12,31H,1H3,(H,27,28)(H,29,33)(H2,26,30,34)
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n/an/a 9n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50378552
PNG
(CHEMBL291324)
Show SMILES Nc1nc(N)c(N=O)c(=O)[nH]1
Show InChI InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
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n/an/a 9n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50378823
PNG
(CHEMBL1241849)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2cccc(c2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C23H25N5O2S/c1-27(2)15-13-25-31(29,30)21-11-9-19(10-12-21)26-20-7-5-6-18(16-20)22-17-24-23-8-3-4-14-28(22)23/h3-12,14,16-17,25-26H,13,15H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 15n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM5775
PNG
(4-butoxy-5-[(2,4,6-trifluorophenyl)carbonyl]-1H-py...)
Show SMILES CCCCOc1c(cnc2[nH]ncc12)C(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C17H14F3N3O2/c1-2-3-4-25-16-10(7-21-17-11(16)8-22-23-17)15(24)14-12(19)5-9(18)6-13(14)20/h5-8H,2-4H2,1H3,(H,21,22,23)
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n/an/a 20n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50023871
PNG
(CHEMBL1207227)
Show SMILES Oc1[nH]c2ccc(cc2c1C1=Nc2ccccc2C1=O)S(O)(=O)=O
Show InChI InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
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n/an/a 22n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50164693
PNG
(CHEMBL194721 | N*2*-(3H-Benzoimidazol-5-yl)-N*4*-(...)
Show SMILES FC(F)(F)c1cnc(Nc2ccc3nc[nH]c3c2)nc1Nc1ccccc1Cl
Show InChI InChI=1S/C18H12ClF3N6/c19-12-3-1-2-4-13(12)27-16-11(18(20,21)22)8-23-17(28-16)26-10-5-6-14-15(7-10)25-9-24-14/h1-9H,(H,24,25)(H2,23,26,27,28)
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n/an/a 29n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50378819
PNG
(CHEMBL1241566)
Show SMILES Cc1ccc(F)c(Nc2nccc(n2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C17H15FN4O2S/c1-11-2-7-14(18)16(10-11)22-17-20-9-8-15(21-17)12-3-5-13(6-4-12)25(19,23)24/h2-10H,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a 32n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50378822
PNG
(CHEMBL1241662)
Show SMILES Nc1nc2ccc(cc2n1Cc1c(F)cccc1F)C(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C21H13ClF3N3O/c22-13-3-1-6-16(25)19(13)20(29)11-7-8-17-18(9-11)28(21(26)27-17)10-12-14(23)4-2-5-15(12)24/h1-9H,10H2,(H2,26,27)
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n/an/a 33n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 35n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 35n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM7108
PNG
((N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-naphthyl)a...)
Show SMILES O=C(Cc1ccc2ccccc2c1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
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n/an/a 37n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50023871
PNG
(CHEMBL1207227)
Show SMILES Oc1[nH]c2ccc(cc2c1C1=Nc2ccccc2C1=O)S(O)(=O)=O
Show InChI InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
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n/an/a 40n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7262
PNG
(14-nitro-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES [O-][N+](=O)c1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11N3O3/c20-15-8-12-11-7-9(19(21)22)5-6-14(11)18-16(12)10-3-1-2-4-13(10)17-15/h1-7,18H,8H2,(H,17,20)
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n/an/a 40n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50192076
PNG
(1-{5-[((S)-5-chloro-indan-2-ylamino)-methyl]-1H-py...)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCC[C@H]4c23)[nH]n1
Show InChI InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-A2


(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)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5775
PNG
(4-butoxy-5-[(2,4,6-trifluorophenyl)carbonyl]-1H-py...)
Show SMILES CCCCOc1c(cnc2[nH]ncc12)C(=O)c1c(F)cc(F)cc1F
Show InChI InChI=1S/C17H14F3N3O2/c1-2-3-4-25-16-10(7-21-17-11(16)8-22-23-17)15(24)14-12(19)5-9(18)6-13(14)20/h5-8H,2-4H2,1H3,(H,21,22,23)
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n/an/a 50n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50378826
PNG
(CHEMBL1241758)
Show SMILES O=C(Nc1cc(c[nH]1)C1CCC1)Nc1cccc2ccncc12
Show InChI InChI=1S/C18H18N4O/c23-18(22-17-9-14(10-20-17)12-3-1-4-12)21-16-6-2-5-13-7-8-19-11-15(13)16/h2,5-12,20H,1,3-4H2,(H2,21,22,23)
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n/an/a 55n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 55n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 65n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50192076
PNG
(1-{5-[((S)-5-chloro-indan-2-ylamino)-methyl]-1H-py...)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCC[C@H]4c23)[nH]n1
Show InChI InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50378822
PNG
(CHEMBL1241662)
Show SMILES Nc1nc2ccc(cc2n1Cc1c(F)cccc1F)C(=O)c1c(F)cccc1Cl
Show InChI InChI=1S/C21H13ClF3N3O/c22-13-3-1-6-16(25)19(13)20(29)11-7-8-17-18(9-11)28(21(26)27-17)10-12-14(23)4-2-5-15(12)24/h1-9H,10H2,(H2,26,27)
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n/an/a 104n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7108
PNG
((N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-naphthyl)a...)
Show SMILES O=C(Cc1ccc2ccccc2c1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
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n/an/a 114n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50192076
PNG
(1-{5-[((S)-5-chloro-indan-2-ylamino)-methyl]-1H-py...)
Show SMILES Clc1ccc2C[C@@H](Cc2c1)NCc1cc(NC(=O)Nc2cccc3C(=O)N4CCC[C@H]4c23)[nH]n1
Show InChI InChI=1S/C25H25ClN6O2/c26-16-7-6-14-10-17(11-15(14)9-16)27-13-18-12-22(31-30-18)29-25(34)28-20-4-1-3-19-23(20)21-5-2-8-32(21)24(19)33/h1,3-4,6-7,9,12,17,21,27H,2,5,8,10-11,13H2,(H3,28,29,30,31,34)/t17-,21-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM5711
PNG
((3S,4R)-2-(2-Chlorophenoxy)-5,7-dihydroxy-8-(3-hyd...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(Oc1ccccc1Cl)cc2=O
Show InChI InChI=1S/C21H20ClNO6/c1-23-7-6-11(16(27)10-23)19-13(24)8-14(25)20-15(26)9-18(29-21(19)20)28-17-5-3-2-4-12(17)22/h2-5,8-9,11,16,24-25,27H,6-7,10H2,1H3/t11-,16+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-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 140n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50378819
PNG
(CHEMBL1241566)
Show SMILES Cc1ccc(F)c(Nc2nccc(n2)-c2ccc(cc2)S(N)(=O)=O)c1
Show InChI InChI=1S/C17H15FN4O2S/c1-11-2-7-14(18)16(10-11)22-17-20-9-8-15(21-17)12-3-5-13(6-4-12)25(19,23)24/h2-10H,1H3,(H2,19,23,24)(H,20,21,22)
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n/an/a 150n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK5


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1S/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50023871
PNG
(CHEMBL1207227)
Show SMILES Oc1[nH]c2ccc(cc2c1C1=Nc2ccccc2C1=O)S(O)(=O)=O
Show InChI InChI=1S/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,18,20H,(H,21,22,23)
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n/an/a 200n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50378552
PNG
(CHEMBL291324)
Show SMILES Nc1nc(N)c(N=O)c(=O)[nH]1
Show InChI InChI=1S/C4H5N5O2/c5-2-1(9-11)3(10)8-4(6)7-2/h(H5,5,6,7,8,10)
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n/an/a 230n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM50378823
PNG
(CHEMBL1241849)
Show SMILES CN(C)CCNS(=O)(=O)c1ccc(Nc2cccc(c2)-c2cnc3ccccn23)cc1
Show InChI InChI=1S/C23H25N5O2S/c1-27(2)15-13-25-31(29,30)21-11-9-19(10-12-21)26-20-7-5-6-18(16-20)22-17-24-23-8-3-4-14-28(22)23/h3-12,14,16-17,25-26H,13,15H2,1-2H3
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n/an/a 260n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7108
PNG
((N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2-naphthyl)a...)
Show SMILES O=C(Cc1ccc2ccccc2c1)Nc1cc(n[nH]1)C1CC1
Show InChI InChI=1S/C18H17N3O/c22-18(19-17-11-16(20-21-17)14-7-8-14)10-12-5-6-13-3-1-2-4-15(13)9-12/h1-6,9,11,14H,7-8,10H2,(H2,19,20,21,22)
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n/an/a 279n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (human))
BDBM7238
PNG
((3Z)-3-(1H-imidazol-5-ylmethylidene)-5-methoxy-2,3...)
Show SMILES COc1ccc2NC(=O)C(=Cc3cnc[nH]3)c2c1
Show InChI InChI=1S/C13H11N3O2/c1-18-9-2-3-12-10(5-9)11(13(17)16-12)4-8-6-14-7-15-8/h2-7H,1H3,(H,14,15)(H,16,17)
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n/an/a 300n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK4


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM6619
PNG
(3-[(9bR)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-...)
Show SMILES O=C(Nc1ccccn1)Nc1cccc2C(=O)N3CCC[C@@H]3c12
Show InChI InChI=1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
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n/an/a 440n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7533
PNG
((2R)-2-[[6-(benzylamino)-9-isopropyl-purin-2-yl]am...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
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n/an/a 450n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK1


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-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 520n/an/an/an/an/an/a



Georgetown University

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin A


AAPS J 8: 204-21 (2006)


Article DOI: 10.1208/aapsj080125
BindingDB Entry DOI: 10.7270/Q2TX3GBS
More data for this
Ligand-Target Pair
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