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Compile Data Set for Download or QSAR

Found 714 hits with Last Name = 'pevarello' and Initial = 'p'   
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
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247250
PNG
(US9447029, 1-1)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C16H24F2N2O2/c1-4-5-9-22-14-8-6-7-13(10-14)16(17,18)12-19-11-15(21)20(2)3/h6-8,10,19H,4-5,9,11-12H2,1-3H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247253
PNG
(US9447029, 1-6)
Show SMILES CCCCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(C)C
Show InChI InChI=1S/C18H28F2N2O2/c1-4-5-6-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(2)3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247254
PNG
(US9447029, 1-7)
Show SMILES CN(C)C(=O)CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1
Show InChI InChI=1S/C16H21F5N2O2/c1-23(2)14(24)10-22-11-15(17,18)12-5-3-6-13(9-12)25-8-4-7-16(19,20)21/h3,5-6,9,22H,4,7-8,10-11H2,1-2H3
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100n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247256
PNG
(US9447029, 1-15)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3
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200n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247257
PNG
(US9447029, 1-18)
Show SMILES FC(F)(F)CCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCC1
Show InChI InChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2
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200n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247260
PNG
(US9447029, 1-32)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N(CC)CC
Show InChI InChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
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300n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247255
PNG
(US9447029, 1-14)
Show SMILES CN(C)C(=O)CNCC(F)(F)c1cccc(OCc2ccccc2)c1
Show InChI InChI=1S/C19H22F2N2O2/c1-23(2)18(24)12-22-14-19(20,21)16-9-6-10-17(11-16)25-13-15-7-4-3-5-8-15/h3-11,22H,12-14H2,1-2H3
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500n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247259
PNG
(US9447029, 1-29)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CNCC(=O)N1CCCCC1
Show InChI InChI=1S/C19H28F2N2O2/c1-2-3-12-25-17-9-7-8-16(13-17)19(20,21)15-22-14-18(24)23-10-5-4-6-11-23/h7-9,13,22H,2-6,10-12,14-15H2,1H3
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700n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247264
PNG
(US9447029, 4-1)
Show SMILES CCCCOc1cccc(c1)C(F)CNCC(=O)N(C)C
Show InChI InChI=1/C16H25FN2O2/c1-4-5-9-21-14-8-6-7-13(10-14)15(17)11-18-12-16(20)19(2)3/h6-8,10,15,18H,4-5,9,11-12H2,1-3H3
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1.10E+3n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


Citation and Details
More data for this
Ligand-Target Pair
Voltage-gated calcium channel subunit alpha Cav2.2


(Homo sapiens (Human))
BDBM247263
PNG
(US9447029, 3-3)
Show SMILES CCCCOc1cccc(c1)C(F)(F)CN(CCOC)CC(=O)N(C)C
Show InChI InChI=1S/C19H30F2N2O3/c1-5-6-11-26-17-9-7-8-16(13-17)19(20,21)15-23(10-12-25-4)14-18(24)22(2)3/h7-9,13H,5-6,10-12,14-15H2,1-4H3
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1.70E+3n/an/an/an/an/an/an/an/a



NEWRON PHARMACEUTICALS S.P.A.

US Patent


Assay Description
Cells and methods: Functional inhibition of the sodium currents is studied using whole cell patch clamp methods (Hamill O. P., Marty A., Neher E., Sa...


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


(Homo sapiens (human))
BDBM7167
PNG
(3-(4-sulfamoylphenyl)-3,4,10,11-tetraazatricyclo[7...)
Show SMILES NC(=O)c1nn(-c2ccc(cc2)S(N)(=O)=O)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C15H12N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-7H,(H2,16,22)(H,18,19)(H2,17,23,24)
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PubMed
n/an/a 0.300n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7177
PNG
(3-(4-methanesulfonylphenyl)-3,4,10,11-tetraazatric...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H13N5O3S/c1-25(23,24)10-4-2-9(3-5-10)21-15-11(14(20-21)16(17)22)6-7-13-12(15)8-18-19-13/h2-8H,1H3,(H2,17,22)(H,18,19)
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n/an/a 1n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307546
PNG
(CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM7107
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-oxo...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1Cc2ccccc2C1=O
Show InChI InChI=1S/C23H22N4O2/c1-14(22(28)24-21-12-20(25-26-21)16-6-7-16)15-8-10-18(11-9-15)27-13-17-4-2-3-5-19(17)23(27)29/h2-5,8-12,14,16H,6-7,13H2,1H3,(H2,24,25,26,28)/t14-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM7111
PNG
((2S)-N-(5-Cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-oxo...)
Show SMILES C[C@H](C(=O)Nc1cc(n[nH]1)C1CC1)c1ccc(cc1)N1CCNC1=O
Show InChI InChI=1S/C18H21N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)(H2,20,21,22,24)/t11-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 48: 2944-56 (2005)

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


(Homo sapiens (human))
BDBM7173
PNG
(3-[4-(butylsulfamoyl)phenyl]-3,4,10,11-tetraazatri...)
Show SMILES CCCCNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C19H20N6O3S/c1-2-3-10-22-29(27,28)13-6-4-12(5-7-13)25-18-14(17(24-25)19(20)26)8-9-16-15(18)11-21-23-16/h4-9,11,22H,2-3,10H2,1H3,(H2,20,26)(H,21,23)
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n/an/a 2n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7214
PNG
(3-(2,2,2-trifluoroethyl)-3,4,10,11-tetraazatricycl...)
Show SMILES NC(=O)c1nn(CC(F)(F)F)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C11H8F3N5O/c12-11(13,14)4-19-9-5(8(18-19)10(15)20)1-2-7-6(9)3-16-17-7/h1-3H,4H2,(H2,15,20)(H,16,17)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

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


(Homo sapiens (human))
BDBM7169
PNG
(3-[4-(methylsulfamoyl)phenyl]-3,4,10,11-tetraazatr...)
Show SMILES CNS(=O)(=O)c1ccc(cc1)-n1nc(C(N)=O)c2ccc3[nH]ncc3c12
Show InChI InChI=1S/C16H14N6O3S/c1-18-26(24,25)10-4-2-9(3-5-10)22-15-11(14(21-22)16(17)23)6-7-13-12(15)8-19-20-13/h2-8,18H,1H3,(H2,17,23)(H,19,20)
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n/an/a 2n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307522
PNG
(8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyraz...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C16H20N6O/c1-22-14-11(13(21-22)15(17)23)7-6-9-8-18-16(20-12(9)14)19-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H2,17,23)(H,18,19,20)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM31532
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 1)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12
Show InChI InChI=1S/C17H16N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

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/a 3n/an/an/an/an/an/a



Pharmacia Italia



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 47: 3367-80 (2004)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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n/an/a 3n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM7162
PNG
(3-Phenylacetamidoaminopyrazole deriv. 39 | 4 -{2-[...)
Show SMILES NC(=O)c1ccc(cc1)-c1ccc(CC(=O)Nc2cc(n[nH]2)C2CC2)cc1
Show InChI InChI=1S/C21H20N4O2/c22-21(27)17-9-5-15(6-10-17)14-3-1-13(2-4-14)11-20(26)23-19-12-18(24-25-19)16-7-8-16/h1-6,9-10,12,16H,7-8,11H2,(H2,22,27)(H2,23,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



Pharmacia Italia



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 47: 3367-80 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM7159
PNG
(3-Phenylacetamidoaminopyrazole deriv. 36 | N-(5-Cy...)
Show SMILES Fc1cccc(c1)-c1ccc(CC(=O)Nc2cc(n[nH]2)C2CC2)cc1
Show InChI InChI=1S/C20H18FN3O/c21-17-3-1-2-16(11-17)14-6-4-13(5-7-14)10-20(25)22-19-12-18(23-24-19)15-8-9-15/h1-7,11-12,15H,8-10H2,(H2,22,23,24,25)
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n/an/a 4n/an/an/an/an/an/a



Pharmacia Italia



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


J Med Chem 47: 3367-80 (2004)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307545
PNG
(1-Methyl-8-{[1-(phenylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(=O)(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307520
PNG
(8-(Cyclohexylamino)-1-methyl-4,5-dihydro-1H-pyrazo...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCCC4)nc3-c12
Show InChI InChI=1S/C17H22N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM7166
PNG
(3-(4-sulfamoylphenyl)-3,4,10,11-tetraazatricyclo[7...)
Show SMILES NC(=O)c1nn(c-2c1CCc1[nH]ncc-21)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C15H14N6O3S/c16-15(22)13-10-5-6-12-11(7-18-19-12)14(10)21(20-13)8-1-3-9(4-2-8)25(17,23)24/h1-4,7H,5-6H2,(H2,16,22)(H,18,19)(H2,17,23,24)
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n/an/a 4n/an/an/an/a7.422



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307529
PNG
(8-(Cyclopentylamino)-1-(2,2,2-trifluoroethyl)-4,5-...)
Show SMILES NC(=O)c1nn(CC(F)(F)F)c-2c1CCc1cnc(NC3CCCC3)nc-21
Show InChI InChI=1S/C17H19F3N6O/c18-17(19,20)8-26-14-11(13(25-26)15(21)27)6-5-9-7-22-16(24-12(9)14)23-10-3-1-2-4-10/h7,10H,1-6,8H2,(H2,21,27)(H,22,23,24)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307538
PNG
(8-(Cyclopentylamino)-1-(4-sulfamoylphenyl)-4,5-dih...)
Show SMILES NC(=O)c1nn(c-2c1CCc1cnc(NC3CCCC3)nc-21)-c1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C21H23N7O3S/c22-20(29)18-16-10-5-12-11-24-21(25-13-3-1-2-4-13)26-17(12)19(16)28(27-18)14-6-8-15(9-7-14)32(23,30)31/h6-9,11,13H,1-5,10H2,(H2,22,29)(H2,23,30,31)(H,24,25,26)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50027427
PNG
(CHEMBL1744453)
Show SMILES CN1CCC(CC1)C(=O)N1Cc2c(NC(=O)c3ccsc3)n[nH]c2C1(C)C
Show InChI InChI=1S/C19H25N5O2S/c1-19(2)15-14(10-24(19)18(26)12-4-7-23(3)8-5-12)16(22-21-15)20-17(25)13-6-9-27-11-13/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,20,21,22,25)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50378657
PNG
(CHEMBL1230607)
Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK5/p25 by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307509
PNG
(CHEMBL592272 | N-1-Dimethyl-8-{[1-(phenylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(=O)(=O)c3ccccc3)nc-21
Show InChI InChI=1S/C29H36N8O4S/c1-30-27(38)25-23-9-8-20-18-31-29(33-24(20)26(23)35(2)34-25)32-21-12-14-36(15-13-21)28(39)19-10-16-37(17-11-19)42(40,41)22-6-4-3-5-7-22/h3-7,18-19,21H,8-17H2,1-2H3,(H,30,38)(H,31,32,33)
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM7195
PNG
(3-(4-cyanophenyl)-3,4,10,11-tetraazatricyclo[7.3.0...)
Show SMILES NC(=O)c1nn(-c2ccc(cc2)C#N)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C16H10N6O/c17-7-9-1-3-10(4-2-9)22-15-11(14(21-22)16(18)23)5-6-13-12(15)8-19-20-13/h1-6,8H,(H2,18,23)(H,19,20)
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Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307553
PNG
(8-(Cyclopentylamino)-1-(4-methoxyphenyl)-4,5-dihyd...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C22H24N6O2/c1-30-16-9-7-15(8-10-16)28-20-17(19(27-28)21(23)29)11-6-13-12-24-22(26-18(13)20)25-14-4-2-3-5-14/h7-10,12,14H,2-6,11H2,1H3,(H2,23,29)(H,24,25,26)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307530
PNG
(8-(Cyclopentylamino)-1-(1-methylpiperidin-4-yl)-4,...)
Show SMILES CN1CCC(CC1)n1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C21H29N7O/c1-27-10-8-15(9-11-27)28-19-16(18(26-28)20(22)29)7-6-13-12-23-21(25-17(13)19)24-14-4-2-3-5-14/h12,14-15H,2-11H2,1H3,(H2,22,29)(H,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK5/P25


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK1/Cyclin B


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307550
PNG
(1-(1-Acetylpiperidin-4-yl)-8-(cyclopentylamino)-4,...)
Show SMILES CC(=O)N1CCC(CC1)n1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C22H29N7O2/c1-13(30)28-10-8-16(9-11-28)29-20-17(19(27-29)21(23)31)7-6-14-12-24-22(26-18(14)20)25-15-4-2-3-5-15/h12,15-16H,2-11H2,1H3,(H2,23,31)(H,24,25,26)
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n/an/a 7n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50378657
PNG
(CHEMBL1230607)
Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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n/an/a 8n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclin E by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50378657
PNG
(CHEMBL1230607)
Show SMILES CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C
Show InChI InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
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n/an/a 8n/an/an/an/an/an/a



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Curated by ChEMBL


Assay Description
Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay


Bioorg Med Chem 18: 1844-53 (2010)

More data for this
Ligand-Target Pair
CDK2/CycE


(Homo sapiens (human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 8n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin E


J Med Chem 53: 2171-87 (2010)

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


(Homo sapiens (human))
BDBM7187
PNG
(3-(4-chlorophenyl)-3,4,10,11-tetraazatricyclo[7.3....)
Show SMILES NC(=O)c1nn(-c2ccc(Cl)cc2)c2c1ccc1[nH]ncc21
Show InChI InChI=1S/C15H10ClN5O/c16-8-1-3-9(4-2-8)21-14-10(13(20-21)15(17)22)5-6-12-11(14)7-18-19-12/h1-7H,(H2,17,22)(H,18,19)
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Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...


Bioorg Med Chem Lett 15: 1315-9 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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