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PubMed code 12036347

Compile data set for download or QSAR
Found 116 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin B-cyclin-dependent kinase 1


J Med Chem 45: 2366-78 (2002)

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 (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cyclin dependent kinase 1-cyclinB


J Med Chem 45: 2366-78 (2002)

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


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

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


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

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 (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 |r|
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 650n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin B-cyclin-dependent kinase 1


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
CDK2/Cyclin E/G1/S-specific cyclin E2


(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 |r|
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 700n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

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


(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 |r|
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 700n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin D1-cyclin-dependent kinase 4


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase


J Med Chem 45: 2366-78 (2002)

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


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CDK2/Cyclin E/G1/S-specific cyclin E2


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin E-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin B/Cyclin-Dependent Kinase 1 (CDK1)/G2/mitotic-specific cyclin B2/G2/mitotic-specific cyclin B3


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 7.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin B-cyclin-dependent kinase 1


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin D1-cyclin-dependent kinase 4


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein 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 |r|
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 1.40E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM7478
PNG
(2-chloro-4-[(2-{[(1R)-1-(hydroxymethyl)-2-methylpr...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113725
PNG
(2-Chloro-5-[2-(1-hydroxymethyl-2-methyl-propylamin...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(c2)C(O)=O)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-14(21)13(7-12)19(29)30/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 3


(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 |r|
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 3.40E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM27216
PNG
((2R)-2-({6-[(3-chlorophenyl)amino]-9-(propan-2-yl)...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113703
PNG
(2-[6-(4-Bromo-phenylamino)-9-isopropyl-9H-purin-2-...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Br)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25BrN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 4.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 4.50E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase


J Med Chem 45: 2366-78 (2002)

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


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin A-cyclin-dependent kinase 2


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 5.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 1 (MAPK-ERK2)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113684
PNG
(2-[6-(4-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-13(20)6-8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 9.00E+4n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase 3 (MAPK-ERK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(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 |r|
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>1.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin D1-cyclin-dependent kinase 4


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113692
PNG
(2-Hydroxy-5-[2-(1-hydroxymethyl-2-methyl-propylami...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(O)c(c2)C(O)=O)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H26N6O4/c1-10(2)14(8-27)23-20-24-17(16-18(25-20)26(9-21-16)11(3)4)22-12-5-6-15(28)13(7-12)19(29)30/h5-7,9-11,14,27-28H,8H2,1-4H3,(H,29,30)(H2,22,23,24,25)/t14-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113722
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(N[C@@H](CO)CC(C)C)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C22H32N6O2/c1-14(2)10-17(12-29)25-22-26-20(19-21(27-22)28(13-24-19)15(3)4)23-11-16-6-8-18(30-5)9-7-16/h6-9,13-15,17,29H,10-12H2,1-5H3,(H2,23,25,26,27)/t17-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113724
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES CC[C@H](CO)Nc1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H28N6O2/c1-5-15(11-27)23-20-24-18(17-19(25-20)26(12-22-17)13(2)3)21-10-14-6-8-16(28-4)9-7-14/h6-9,12-13,15,27H,5,10-11H2,1-4H3,(H2,21,23,24,25)/t15-/m1/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113700
PNG
(2-[1-(9-Isopropyl-6-phenylamino-9H-purin-2-yl)-pip...)
Show SMILES CC(C)n1cnc2c(Nc3ccccc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C21H28N6O/c1-15(2)27-14-22-18-19(23-16-8-4-3-5-9-16)24-21(25-20(18)27)26-12-7-6-10-17(26)11-13-28/h3-5,8-9,14-15,17,28H,6-7,10-13H2,1-2H3,(H,23,24,25)
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n/an/a 1.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113738
PNG
(2-[1-(6-Benzylamino-9-isopropyl-9H-purin-2-yl)-pip...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-4-3-5-9-17)25-22(26-21(19)28)27-12-7-6-10-18(27)11-13-29/h3-5,8-9,15-16,18,29H,6-7,10-14H2,1-2H3,(H,23,25,26)
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n/an/a 1.60E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113754
PNG
(2-[6-(3-Iodo-benzylamino)-9-isopropyl-9H-purin-2-y...)
Show SMILES CC(C)[C@H](CO)Nc1nc(NCc2cccc(I)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H27IN6O/c1-12(2)16(10-28)24-20-25-18(22-9-14-6-5-7-15(21)8-14)17-19(26-20)27(11-23-17)13(3)4/h5-8,11-13,16,28H,9-10H2,1-4H3,(H2,22,24,25,26)/t16-/m0/s1
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n/an/a 1.70E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50113679
PNG
(9-Isopropyl-N*6*-(3-methyl-but-2-enyl)-9H-purine-2...)
Show SMILES [#6]-[#6](-[#6])-n1cnc2c(-[#7]-[#6]\[#6]=[#6](/[#6])-[#6])nc(-[#7])nc12
Show InChI InChI=1S/C13H20N6/c1-8(2)5-6-15-11-10-12(18-13(14)17-11)19(7-16-10)9(3)4/h5,7,9H,6H2,1-4H3,(H3,14,15,17,18)
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n/an/a 2.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin D1-cyclin-dependent kinase 4


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113750
PNG
(2-{1-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-pur...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCC2CCO)cc1
Show InChI InChI=1S/C23H32N6O2/c1-16(2)29-15-25-20-21(24-14-17-7-9-19(31-3)10-8-17)26-23(27-22(20)29)28-12-5-4-6-18(28)11-13-30/h7-10,15-16,18,30H,4-6,11-14H2,1-3H3,(H,24,26,27)
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n/an/a 2.10E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113729
PNG
(2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N(CCO)CCO
Show InChI InChI=1S/C18H23ClN6O2/c1-12(2)25-11-20-15-16(21-14-5-3-4-13(19)10-14)22-18(23-17(15)25)24(6-8-26)7-9-27/h3-5,10-12,26-27H,6-9H2,1-2H3,(H,21,22,23)
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n/an/a 2.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113707
PNG
(2,6,9-Trisubstitute purine, 2 | 2-(2-hydroxyethyla...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 2.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113726
PNG
(2-{1-[6-(4-Amino-benzylamino)-9-isopropyl-9H-purin...)
Show SMILES CC(C)n1cnc2c(NCc3ccc(N)cc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C22H31N7O/c1-15(2)29-14-25-19-20(24-13-16-6-8-17(23)9-7-16)26-22(27-21(19)29)28-11-4-3-5-18(28)10-12-30/h6-9,14-15,18,30H,3-5,10-13,23H2,1-2H3,(H,24,26,27)
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n/an/a 2.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113682
PNG
(3-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N(CCO)CCCO
Show InChI InChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(22-15-6-3-5-14(20)11-15)23-19(24-18(16)26)25(8-10-28)7-4-9-27/h3,5-6,11-13,27-28H,4,7-10H2,1-2H3,(H,22,23,24)
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n/an/a 2.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113737
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(N[C@@H](CO)C(C)C)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C21H30N6O2/c1-13(2)17(11-28)24-21-25-19(18-20(26-21)27(12-23-18)14(3)4)22-10-15-6-8-16(29-5)9-7-15/h6-9,12-14,17,28H,10-11H2,1-5H3,(H2,22,24,25,26)/t17-/m0/s1
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n/an/a 2.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113747
PNG
(2-(9-Isopropyl-6-phenylamino-9H-purin-2-ylamino)-3...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccccc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26N6O/c1-12(2)15(10-26)22-19-23-17(21-14-8-6-5-7-9-14)16-18(24-19)25(11-20-16)13(3)4/h5-9,11-13,15,26H,10H2,1-4H3,(H2,21,22,23,24)/t15-/m0/s1
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n/an/a 2.40E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113751
PNG
(3-{(2-Hydroxy-ethyl)-[9-isopropyl-6-(4-methoxy-ben...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCCO)cc1
Show InChI InChI=1S/C21H30N6O3/c1-15(2)27-14-23-18-19(22-13-16-5-7-17(30-3)8-6-16)24-21(25-20(18)27)26(10-12-29)9-4-11-28/h5-8,14-15,28-29H,4,9-13H2,1-3H3,(H,22,24,25)
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n/an/a 2.50E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113743
PNG
(2-[6-(3-Bromo-phenylamino)-9-isopropyl-9H-purin-2-...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Br)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19BrN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 2.70E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113697
PNG
(2-[6-(3-Chloro-4-fluoro-phenylamino)-9-isopropyl-9...)
Show SMILES CC(C)n1cnc2c(Nc3ccc(F)c(Cl)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H18ClFN6O/c1-9(2)24-8-20-13-14(21-10-3-4-12(18)11(17)7-10)22-16(19-5-6-25)23-15(13)24/h3-4,7-9,25H,5-6H2,1-2H3,(H2,19,21,22,23)
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n/an/a 2.90E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113680
PNG
((R)-2-(6-(3-chlorophenylamino)-9-isopropyl-9H-puri...)
Show SMILES CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 |r|
Show InChI InChI=1S/C18H23ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,10-11,13,26H,4,9H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113721
PNG
(1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3[C@@H](O)Cc4ccccc34)nc12
Show InChI InChI=1S/C23H23ClN6O/c1-13(2)30-12-25-20-21(26-16-8-5-7-15(24)11-16)28-23(29-22(20)30)27-19-17-9-4-3-6-14(17)10-18(19)31/h3-9,11-13,18-19,31H,10H2,1-2H3,(H2,26,27,28,29)/t18-,19?/m0/s1
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n/an/a 3.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113739
PNG
(2(bis-(hydroxyethyl)amino)-6-(4-methoxybenzylamino...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)CCO)cc1
Show InChI InChI=1S/C20H28N6O3/c1-14(2)26-13-22-17-18(21-12-15-4-6-16(29-3)7-5-15)23-20(24-19(17)26)25(8-10-27)9-11-28/h4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
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n/an/a 3.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113749
PNG
(2-[6-(3-Chloro-4-fluoro-phenylamino)-9-isopropyl-9...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(F)c(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H24ClFN6O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-14(21)13(20)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 3.60E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113711
PNG
(2-[6-(3-Fluoro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(F)c3)nc(NCCO)nc12
Show InChI InChI=1S/C16H19FN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
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n/an/a 4.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113731
PNG
(2-[9-Isopropyl-6-(3-methoxy-phenylamino)-9H-purin-...)
Show SMILES COc1cccc(Nc2nc(NCCO)nc3n(cnc23)C(C)C)c1
Show InChI InChI=1S/C17H22N6O2/c1-11(2)23-10-19-14-15(20-12-5-4-6-13(9-12)25-3)21-17(18-7-8-24)22-16(14)23/h4-6,9-11,24H,7-8H2,1-3H3,(H2,18,20,21,22)
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n/an/a 4.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113710
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H](CO)c3ccccc3)nc12
Show InChI InChI=1S/C22H23ClN6O/c1-14(2)29-13-24-19-20(25-17-10-6-9-16(23)11-17)27-22(28-21(19)29)26-18(12-30)15-7-4-3-5-8-15/h3-11,13-14,18,30H,12H2,1-2H3,(H2,25,26,27,28)/t18-/m0/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113756
PNG
(2-[9-Isopropyl-6-(3-trifluoromethyl-phenylamino)-9...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(c3)C(F)(F)F)nc(NCCO)nc12
Show InChI InChI=1S/C17H19F3N6O/c1-10(2)26-9-22-13-14(24-16(21-6-7-27)25-15(13)26)23-12-5-3-4-11(8-12)17(18,19)20/h3-5,8-10,27H,6-7H2,1-2H3,(H2,21,23,24,25)
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n/an/a 4.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113720
PNG
(CHEMBL306183 | {1-[9-Isopropyl-6-(4-methoxy-benzyl...)
Show SMILES COc1ccc(CNc2nc(NC3(CO)CCCC3)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C22H30N6O2/c1-15(2)28-14-24-18-19(23-12-16-6-8-17(30-3)9-7-16)25-21(26-20(18)28)27-22(13-29)10-4-5-11-22/h6-9,14-15,29H,4-5,10-13H2,1-3H3,(H2,23,25,26,27)
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n/an/a 4.50E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113755
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H](CO)Cc3ccccc3)nc12
Show InChI InChI=1S/C23H25ClN6O/c1-15(2)30-14-25-20-21(26-18-10-6-9-17(24)12-18)28-23(29-22(20)30)27-19(13-31)11-16-7-4-3-5-8-16/h3-10,12,14-15,19,31H,11,13H2,1-2H3,(H2,26,27,28,29)/t19-/m1/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113746
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)[C@@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H25ClN6O/c1-11(2)15(9-27)23-19-24-17(22-14-7-5-6-13(20)8-14)16-18(25-19)26(10-21-16)12(3)4/h5-8,10-12,15,27H,9H2,1-4H3,(H2,22,23,24,25)/t15-/m1/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113728
PNG
(CHEMBL305823 | {1-[6-(3-Chloro-phenylamino)-9-isop...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3(CO)CCCC3)nc12
Show InChI InChI=1S/C20H25ClN6O/c1-13(2)27-12-22-16-17(23-15-7-5-6-14(21)10-15)24-19(25-18(16)27)26-20(11-28)8-3-4-9-20/h5-7,10,12-13,28H,3-4,8-9,11H2,1-2H3,(H2,23,24,25,26)
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n/an/a 5.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113704
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CCC(C)[C@@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H27ClN6O/c1-5-13(4)16(10-28)24-20-25-18(23-15-8-6-7-14(21)9-15)17-19(26-20)27(11-22-17)12(2)3/h6-9,11-13,16,28H,5,10H2,1-4H3,(H2,23,24,25,26)/t13?,16-/m1/s1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113696
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)C[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H27ClN6O/c1-12(2)8-16(10-28)24-20-25-18(23-15-7-5-6-14(21)9-15)17-19(26-20)27(11-22-17)13(3)4/h5-7,9,11-13,16,28H,8,10H2,1-4H3,(H2,23,24,25,26)/t16-/m1/s1
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n/an/a 5.30E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113736
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NC(CO)CO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H26N6O3/c1-12(2)25-11-21-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)22-14(9-26)10-27/h4-7,11-12,14,26-27H,8-10H2,1-3H3,(H2,20,22,23,24)
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n/an/a 5.60E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113732
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(N[C@H](CO)C(C)C)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C21H30N6O2/c1-13(2)17(11-28)24-21-25-19(18-20(26-21)27(12-23-18)14(3)4)22-10-15-6-8-16(29-5)9-7-15/h6-9,12-14,17,28H,10-11H2,1-5H3,(H2,22,24,25,26)/t17-/m1/s1
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n/an/a 6.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50093397
PNG
((R){1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-pur...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N1CCC[C@@H]1CO
Show InChI InChI=1S/C19H23ClN6O/c1-12(2)26-11-21-16-17(22-14-6-3-5-13(20)9-14)23-19(24-18(16)26)25-8-4-7-15(25)10-27/h3,5-6,9,11-12,15,27H,4,7-8,10H2,1-2H3,(H,22,23,24)
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n/an/a 6.20E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
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 |r|
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 7.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113727
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCCO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C18H24N6O2/c1-12(2)24-11-21-15-16(22-18(19-8-9-25)23-17(15)24)20-10-13-4-6-14(26-3)7-5-13/h4-7,11-12,25H,8-10H2,1-3H3,(H2,19,20,22,23)
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n/an/a 7.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113687
PNG
(2-{1-[6-(4-Chloro-phenylamino)-9-isopropyl-9H-puri...)
Show SMILES CC(C)n1cnc2c(Nc3ccc(Cl)cc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C21H27ClN6O/c1-14(2)28-13-23-18-19(24-16-8-6-15(22)7-9-16)25-21(26-20(18)28)27-11-4-3-5-17(27)10-12-29/h6-9,13-14,17,29H,3-5,10-12H2,1-2H3,(H,24,25,26)
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n/an/a 7.90E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113691
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)c3ccccc3)nc12
Show InChI InChI=1S/C22H23ClN6O/c1-14(2)29-13-24-19-20(25-17-10-6-9-16(23)11-17)27-22(28-21(19)29)26-18(12-30)15-7-4-3-5-8-15/h3-11,13-14,18,30H,12H2,1-2H3,(H2,25,26,27,28)/t18-/m1/s1
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n/an/a 8.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113745
PNG
(3-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCCO)nc12
Show InChI InChI=1S/C17H21ClN6O/c1-11(2)24-10-20-14-15(21-13-6-3-5-12(18)9-13)22-17(23-16(14)24)19-7-4-8-25/h3,5-6,9-11,25H,4,7-8H2,1-2H3,(H2,19,21,22,23)
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n/an/a 9.00E+5n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113695
PNG
(2-{[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(C)CC(O)c2ccccc2)cc1
Show InChI InChI=1S/C25H30N6O2/c1-17(2)31-16-27-22-23(26-14-18-10-12-20(33-4)13-11-18)28-25(29-24(22)31)30(3)15-21(32)19-8-6-5-7-9-19/h5-13,16-17,21,32H,14-15H2,1-4H3,(H,26,28,29)
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n/an/a 1.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a>1.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of Cyclin D1-cyclin-dependent kinase 4


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(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 |r|
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>1.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113748
PNG
(2-(1-{9-Isopropyl-6-[(naphthalen-2-ylmethyl)-amino...)
Show SMILES CC(C)n1cnc2c(NCc3ccc4ccccc4c3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C26H32N6O/c1-18(2)32-17-28-23-24(27-16-19-10-11-20-7-3-4-8-21(20)15-19)29-26(30-25(23)32)31-13-6-5-9-22(31)12-14-33/h3-4,7-8,10-11,15,17-18,22,33H,5-6,9,12-14,16H2,1-2H3,(H,27,29,30)
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n/an/a 1.20E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113757
PNG
(3-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCCCO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H26N6O2/c1-13(2)25-12-22-16-17(21-11-14-5-7-15(27-3)8-6-14)23-19(24-18(16)25)20-9-4-10-26/h5-8,12-13,26H,4,9-11H2,1-3H3,(H2,20,21,23,24)
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n/an/a 1.20E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113709
PNG
(2-{Ethyl-[9-isopropyl-6-(4-methoxy-benzylamino)-9H...)
Show SMILES CCN(CCO)c1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C20H28N6O2/c1-5-25(10-11-27)20-23-18(17-19(24-20)26(13-22-17)14(2)3)21-12-15-6-8-16(28-4)9-7-15/h6-9,13-14,27H,5,10-12H2,1-4H3,(H,21,23,24)
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n/an/a 1.20E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113698
PNG
(2-[1-(6-Butylamino-9-isopropyl-9H-purin-2-yl)-pipe...)
Show SMILES CCCCNc1nc(nc2n(cnc12)C(C)C)N1CCCCC1CCO
Show InChI InChI=1S/C19H32N6O/c1-4-5-10-20-17-16-18(25(13-21-16)14(2)3)23-19(22-17)24-11-7-6-8-15(24)9-12-26/h13-15,26H,4-12H2,1-3H3,(H,20,22,23)
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n/an/a 1.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113741
PNG
(2-{1-[9-Isopropyl-6-(3-phenyl-propylamino)-9H-puri...)
Show SMILES CC(C)n1cnc2c(NCCCc3ccccc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C24H34N6O/c1-18(2)30-17-26-21-22(25-14-8-11-19-9-4-3-5-10-19)27-24(28-23(21)30)29-15-7-6-12-20(29)13-16-31/h3-5,9-10,17-18,20,31H,6-8,11-16H2,1-2H3,(H,25,27,28)
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n/an/a 1.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113694
PNG
(3-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCC(O)CO)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H26N6O3/c1-12(2)25-11-22-16-17(20-8-13-4-6-15(28-3)7-5-13)23-19(24-18(16)25)21-9-14(27)10-26/h4-7,11-12,14,26-27H,8-10H2,1-3H3,(H2,20,21,23,24)
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n/an/a 1.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113744
PNG
(2-{1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-puri...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C21H27ClN6O/c1-14(2)28-13-23-18-19(24-16-7-5-6-15(22)12-16)25-21(26-20(18)28)27-10-4-3-8-17(27)9-11-29/h5-7,12-14,17,29H,3-4,8-11H2,1-2H3,(H,24,25,26)
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n/an/a 1.40E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113699
PNG
(2-{1-[9-Isopropyl-6-(2-phenylamino-ethylamino)-9H-...)
Show SMILES CC(C)n1cnc2c(NCCNc3ccccc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C23H33N7O/c1-17(2)30-16-26-20-21(25-13-12-24-18-8-4-3-5-9-18)27-23(28-22(20)30)29-14-7-6-10-19(29)11-15-31/h3-5,8-9,16-17,19,24,31H,6-7,10-15H2,1-2H3,(H,25,27,28)
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n/an/a 1.50E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113713
PNG
(1-Amino-3-[9-isopropyl-6-(4-methoxy-benzylamino)-9...)
Show SMILES COc1ccc(CNc2nc(NCC(O)CN)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C19H27N7O2/c1-12(2)26-11-23-16-17(21-9-13-4-6-15(28-3)7-5-13)24-19(25-18(16)26)22-10-14(27)8-20/h4-7,11-12,14,27H,8-10,20H2,1-3H3,(H2,21,22,24,25)
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n/an/a 1.60E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM5718
PNG
(2,6,9-Trisubstituted purine deriv. 26 | 2-{[6-(ben...)
Show SMILES Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc12
Show InChI InChI=1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
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n/an/a>2.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of cAMP-dependent protein kinase


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113752
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)C(C)(C)C)nc12
Show InChI InChI=1S/C20H27ClN6O/c1-12(2)27-11-22-16-17(23-14-8-6-7-13(21)9-14)25-19(26-18(16)27)24-15(10-28)20(3,4)5/h6-9,11-12,15,28H,10H2,1-5H3,(H2,23,24,25,26)/t15-/m1/s1
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n/an/a 2.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113683
PNG
(2-[6-(2,4-Dichloro-phenylamino)-9-isopropyl-9H-pur...)
Show SMILES CC(C)n1cnc2c(Nc3ccc(Cl)cc3Cl)nc(NCCO)nc12
Show InChI InChI=1S/C16H18Cl2N6O/c1-9(2)24-8-20-13-14(21-12-4-3-10(17)7-11(12)18)22-16(19-5-6-25)23-15(13)24/h3-4,7-9,25H,5-6H2,1-2H3,(H2,19,21,22,23)
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n/an/a 2.70E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113740
PNG
(2-{Benzyl-[9-isopropyl-6-(4-methoxy-benzylamino)-9...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCO)Cc2ccccc2)cc1
Show InChI InChI=1S/C25H30N6O2/c1-18(2)31-17-27-22-23(26-15-19-9-11-21(33-3)12-10-19)28-25(29-24(22)31)30(13-14-32)16-20-7-5-4-6-8-20/h4-12,17-18,32H,13-16H2,1-3H3,(H,26,28,29)
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n/an/a 2.80E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113688
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(NCC(O)c3ccccc3)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C24H28N6O2/c1-16(2)30-15-27-21-22(25-13-17-9-11-19(32-3)12-10-17)28-24(29-23(21)30)26-14-20(31)18-7-5-4-6-8-18/h4-12,15-16,20,31H,13-14H2,1-3H3,(H2,25,26,28,29)
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n/an/a 2.80E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113708
PNG
(2-{1-[9-Isopropyl-6-(2-trifluoromethyl-benzylamino...)
Show SMILES CC(C)n1cnc2c(NCc3ccccc3C(F)(F)F)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C23H29F3N6O/c1-15(2)32-14-28-19-20(27-13-16-7-3-4-9-18(16)23(24,25)26)29-22(30-21(19)32)31-11-6-5-8-17(31)10-12-33/h3-4,7,9,14-15,17,33H,5-6,8,10-13H2,1-2H3,(H,27,29,30)
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n/an/a 3.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50102697
PNG
((2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-metho...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCCC2)cc1
Show InChI InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
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n/an/a 4.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113714
PNG
(CHEMBL306288 | N*6*-(3-Chloro-phenyl)-9-isopropyl-...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCc3ccccc3C(F)(F)F)nc12
Show InChI InChI=1S/C22H20ClF3N6/c1-13(2)32-12-28-18-19(29-16-8-5-7-15(23)10-16)30-21(31-20(18)32)27-11-14-6-3-4-9-17(14)22(24,25)26/h3-10,12-13H,11H2,1-2H3,(H2,27,29,30,31)
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n/an/a 4.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113689
PNG
(2-[6-(2-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3ccccc3Cl)nc(NCCO)nc12
Show InChI InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-6-4-3-5-11(12)17)21-16(18-7-8-24)22-15(13)23/h3-6,9-10,24H,7-8H2,1-2H3,(H2,18,20,21,22)
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n/an/a 4.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113715
PNG
(CHEMBL309495 | N*6*-(3-Chloro-phenyl)-N*2*-(2-dime...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCN(C)C)nc12
Show InChI InChI=1S/C18H24ClN7/c1-12(2)26-11-21-15-16(22-14-7-5-6-13(19)10-14)23-18(24-17(15)26)20-8-9-25(3)4/h5-7,10-12H,8-9H2,1-4H3,(H2,20,22,23,24)
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n/an/a 4.40E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113685
PNG
(CHEMBL75809 | N*2*-Benzyl-N*2*-(2-dimethylamino-et...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N(CCN(C)C)Cc2ccccc2)cc1
Show InChI InChI=1S/C27H35N7O/c1-20(2)34-19-29-24-25(28-17-21-11-13-23(35-5)14-12-21)30-27(31-26(24)34)33(16-15-32(3)4)18-22-9-7-6-8-10-22/h6-14,19-20H,15-18H2,1-5H3,(H,28,30,31)
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113734
PNG
(1-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3[C@H](O)Cc4ccccc34)nc12
Show InChI InChI=1S/C23H23ClN6O/c1-13(2)30-12-25-20-21(26-16-8-5-7-15(24)11-16)28-23(29-22(20)30)27-19-17-9-4-3-6-14(17)10-18(19)31/h3-9,11-13,18-19,31H,10H2,1-2H3,(H2,26,27,28,29)/t18-,19?/m1/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113690
PNG
(2-{Benzyl-[6-(3-chloro-phenylamino)-9-isopropyl-9H...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N(CCO)Cc1ccccc1
Show InChI InChI=1S/C23H25ClN6O/c1-16(2)30-15-25-20-21(26-19-10-6-9-18(24)13-19)27-23(28-22(20)30)29(11-12-31)14-17-7-4-3-5-8-17/h3-10,13,15-16,31H,11-12,14H2,1-2H3,(H,26,27,28)
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113733
PNG
(2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(Cc1cccc(F)c1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H30ClFN6O/c1-16(2)22(14-35)33(13-18-7-5-9-20(28)11-18)26-31-24(30-21-10-6-8-19(27)12-21)23-25(32-26)34(15-29-23)17(3)4/h5-12,15-17,22,35H,13-14H2,1-4H3,(H,30,31,32)/t22-/m0/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113717
PNG
(2-[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H](CO)CC3CCCCC3)nc12
Show InChI InChI=1S/C23H31ClN6O/c1-15(2)30-14-25-20-21(26-18-10-6-9-17(24)12-18)28-23(29-22(20)30)27-19(13-31)11-16-7-4-3-5-8-16/h6,9-10,12,14-16,19,31H,3-5,7-8,11,13H2,1-2H3,(H2,26,27,28,29)/t19-/m0/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113701
PNG
(2-{[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CCN([C@@H](CO)C(C)C)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C21H29ClN6O/c1-6-27(17(11-29)13(2)3)21-25-19(24-16-9-7-8-15(22)10-16)18-20(26-21)28(12-23-18)14(4)5/h7-10,12-14,17,29H,6,11H2,1-5H3,(H,24,25,26)/t17-/m0/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113702
PNG
(2-{Benzyl-[6-(3-chloro-phenylamino)-9-isopropyl-9H...)
Show SMILES CC(C)[C@H](CO)N(Cc1ccccc1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H31ClN6O/c1-17(2)22(15-34)32(14-19-9-6-5-7-10-19)26-30-24(29-21-12-8-11-20(27)13-21)23-25(31-26)33(16-28-23)18(3)4/h5-13,16-18,22,34H,14-15H2,1-4H3,(H,29,30,31)/t22-/m0/s1
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n/an/a 5.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113681
PNG
(2-{[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(CC1CCCCC1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H37ClN6O/c1-17(2)22(15-34)32(14-19-9-6-5-7-10-19)26-30-24(29-21-12-8-11-20(27)13-21)23-25(31-26)33(16-28-23)18(3)4/h8,11-13,16-19,22,34H,5-7,9-10,14-15H2,1-4H3,(H,29,30,31)/t22-/m0/s1
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n/an/a 5.30E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113712
PNG
(2-{1-[6-(3-Iodo-benzylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)n1cnc2c(NCc3cccc(I)c3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C22H29IN6O/c1-15(2)29-14-25-19-20(24-13-16-6-5-7-17(23)12-16)26-22(27-21(19)29)28-10-4-3-8-18(28)9-11-30/h5-7,12,14-15,18,30H,3-4,8-11,13H2,1-2H3,(H,24,26,27)
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n/an/a 6.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113723
PNG
(1-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCC(O)CC2)cc1
Show InChI InChI=1S/C21H28N6O2/c1-14(2)27-13-23-18-19(22-12-15-4-6-17(29-3)7-5-15)24-21(25-20(18)27)26-10-8-16(28)9-11-26/h4-7,13-14,16,28H,8-12H2,1-3H3,(H,22,24,25)
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n/an/a 6.50E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113753
PNG
(2-{4-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-pur...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(CCO)CC2)cc1
Show InChI InChI=1S/C22H31N7O2/c1-16(2)29-15-24-19-20(23-14-17-4-6-18(31-3)7-5-17)25-22(26-21(19)29)28-10-8-27(9-11-28)12-13-30/h4-7,15-16,30H,8-14H2,1-3H3,(H,23,25,26)
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n/an/a 7.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113718
PNG
(CHEMBL80402 | N*2*-Benzyl-N*6*-(3-chloro-phenyl)-N...)
Show SMILES CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(nc12)N(CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C25H30ClN7/c1-18(2)33-17-27-22-23(28-21-12-8-11-20(26)15-21)29-25(30-24(22)33)32(14-13-31(3)4)16-19-9-6-5-7-10-19/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,28,29,30)
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n/an/a 7.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113719
PNG
(2-{1-[6-(3,3-Diphenyl-propylamino)-9-isopropyl-9H-...)
Show SMILES CC(C)n1cnc2c(NCCC(c3ccccc3)c3ccccc3)nc(nc12)N1CCCCC1CCO
Show InChI InChI=1S/C30H38N6O/c1-22(2)36-21-32-27-28(33-30(34-29(27)36)35-19-10-9-15-25(35)17-20-37)31-18-16-26(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,21-22,25-26,37H,9-10,15-20H2,1-2H3,(H,31,33,34)
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n/an/a 9.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113735
PNG
(2-[9-Isopropyl-6-(2-methoxy-phenylamino)-9H-purin-...)
Show SMILES COc1ccccc1Nc1nc(NCCO)nc2n(cnc12)C(C)C
Show InChI InChI=1S/C17H22N6O2/c1-11(2)23-10-19-14-15(20-12-6-4-5-7-13(12)25-3)21-17(18-8-9-24)22-16(14)23/h4-7,10-11,24H,8-9H2,1-3H3,(H2,18,20,21,22)
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n/an/a 9.00E+6n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113686
PNG
(2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(Cc1ccc(F)cc1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C26H30ClFN6O/c1-16(2)22(14-35)33(13-18-8-10-20(28)11-9-18)26-31-24(30-21-7-5-6-19(27)12-21)23-25(32-26)34(15-29-23)17(3)4/h5-12,15-17,22,35H,13-14H2,1-4H3,(H,30,31,32)/t22-/m0/s1
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n/an/a 1.00E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113742
PNG
(2-[9-Isopropyl-6-(2-trifluoromethyl-phenylamino)-9...)
Show SMILES CC(C)n1cnc2c(Nc3ccccc3C(F)(F)F)nc(NCCO)nc12
Show InChI InChI=1S/C17H19F3N6O/c1-10(2)26-9-22-13-14(24-16(21-7-8-27)25-15(13)26)23-12-6-4-3-5-11(12)17(18,19)20/h3-6,9-10,27H,7-8H2,1-2H3,(H2,21,23,24,25)
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n/an/a 1.00E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113705
PNG
(2-[[6-(3-Chloro-phenylamino)-9-isopropyl-9H-purin-...)
Show SMILES CC(C)[C@H](CO)N(Cc1ccc(C)cc1)c1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C27H33ClN6O/c1-17(2)23(15-35)33(14-20-11-9-19(5)10-12-20)27-31-25(30-22-8-6-7-21(28)13-22)24-26(32-27)34(16-29-24)18(3)4/h6-13,16-18,23,35H,14-15H2,1-5H3,(H,30,31,32)/t23-/m0/s1
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n/an/a 1.00E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50102704
PNG
(CHEMBL76921 | [9-Isopropyl-2-(4-methyl-piperazin-1...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(C)CC2)cc1
Show InChI InChI=1S/C21H29N7O/c1-15(2)28-14-23-18-19(22-13-16-5-7-17(29-4)8-6-16)24-21(25-20(18)28)27-11-9-26(3)10-12-27/h5-8,14-15H,9-13H2,1-4H3,(H,22,24,25)
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n/an/a 1.08E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113730
PNG
(2-[6-(4-Amino-3-chloro-phenylamino)-9-isopropyl-9H...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-14(21)13(20)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 3.30E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113693
PNG
(2-[6-(3-Amino-4-chloro-phenylamino)-9-isopropyl-9H...)
Show SMILES CC(C)[C@H](CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2ncn(C(C)C)c2n1
Show InChI InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-12-5-6-13(20)14(21)7-12)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m0/s1
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n/an/a 5.20E+7n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM50113716
PNG
(2-[9-Isopropyl-6-(naphthalen-2-ylamino)-9H-purin-2...)
Show SMILES CC(C)n1cnc2c(Nc3ccc4ccccc4c3)nc(NCCO)nc12
Show InChI InChI=1S/C20H22N6O/c1-13(2)26-12-22-17-18(24-20(21-9-10-27)25-19(17)26)23-16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11-13,27H,9-10H2,1-2H3,(H2,21,23,24,25)
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n/an/a 4.30E+8n/an/an/an/an/an/a



Aventis Pharma Deutschland GmbH

Curated by ChEMBL


Assay Description
Binding affinity to cyclin-dependent kinase 1 (CDK1)


J Med Chem 45: 2366-78 (2002)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%