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PubMed code 20638755

Compile data set for download or QSAR
Found 15 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-Dependent Kinase 1 (CDK1)


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



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P]ATP after 45 mins by liquid scintillation counting


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM7266
PNG
(14-bromo-8,18-diazatetracyclo[9.7.0.0^{2,7}.0^{12,...)
Show SMILES Brc1ccc2[nH]c-3c(CC(=O)Nc4ccccc-34)c2c1
Show InChI InChI=1S/C16H11BrN2O/c17-9-5-6-14-11(7-9)12-8-15(20)18-13-4-2-1-3-10(13)16(12)19-14/h1-7,19H,8H2,(H,18,20)
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n/an/a 400n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P]ATP after 45 mins by liquid scintillation counting


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 450n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (human))
BDBM50326169
PNG
((S)-methyl 4-hydroxy-2-(4-hydroxy-3-(3-methylbut-2...)
Show SMILES COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1
Show InChI InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-19(17)26)13-24(23(29)30-3)20(21(27)22(28)31-24)16-7-9-18(25)10-8-16/h4-5,7-12,20,25-26H,6,13H2,1-3H3/t20?,24-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P]ATP after 45 mins by liquid scintillation counting


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326170
PNG
(2-((3-(7-chloroquinolin-4-ylamino)propyl)(ethyl)am...)
Show SMILES CCN(CCO)CCCNc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C16H22ClN3O/c1-2-20(10-11-21)9-3-7-18-15-6-8-19-16-12-13(17)4-5-14(15)16/h4-6,8,12,21H,2-3,7,9-11H2,1H3,(H,18,19)
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n/an/a 830n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326171
PNG
(CHEMBL1243004 | dimethyl 6,6'-sulfonylbis(3-acetam...)
Show SMILES COC(=O)c1cc(NC(C)=O)ccc1S(=O)(=O)c1ccc(NC(C)=O)cc1C(=O)OC
Show InChI InChI=1S/C20H20N2O8S/c1-11(23)21-13-5-7-17(15(9-13)19(25)29-3)31(27,28)18-8-6-14(22-12(2)24)10-16(18)20(26)30-4/h5-10H,1-4H3,(H,21,23)(H,22,24)
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n/an/a 910n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326172
PNG
(1-(2-hydroxyethyl)-3-(4-(trifluoromethyl)phenyl)th...)
Show SMILES OCCNC(=S)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C10H11F3N2OS/c11-10(12,13)7-1-3-8(4-2-7)15-9(17)14-5-6-16/h1-4,16H,5-6H2,(H2,14,15,17)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326173
PNG
(1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)te...)
Show SMILES Cc1cc2[nH]c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C
Show InChI InChI=1S/C14H18N2O4S/c1-6-3-8-9(4-7(6)2)16(14(21)15-8)13-12(19)11(18)10(5-17)20-13/h3-4,10-13,17-19H,5H2,1-2H3,(H,15,21)/t10-,11-,12-,13-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326174
PNG
(2-hydroxyethyl 3,4-dichlorophenylcarbamodithioate ...)
Show SMILES OCCSC(=S)Nc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C9H9Cl2NOS2/c10-7-2-1-6(5-8(7)11)12-9(14)15-4-3-13/h1-2,5,13H,3-4H2,(H,12,14)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326175
PNG
(5-chloro-2-hydroxy-N-(3-hydroxypropyl)benzamide | ...)
Show SMILES OCCCNC(=O)c1cc(Cl)ccc1O
Show InChI InChI=1S/C10H12ClNO3/c11-7-2-3-9(14)8(6-7)10(15)12-4-1-5-13/h2-3,6,13-14H,1,4-5H2,(H,12,15)
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n/an/a 2.53E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326178
PNG
(4-((1S,2S)-1-hydroxy-2-((S)-1-phenoxypropan-2-ylam...)
Show SMILES C[C@@H](COc1ccccc1)N[C@@H](C)[C@@H](O)c1ccc(O)cc1
Show InChI InChI=1S/C18H23NO3/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15/h3-11,13-14,18-21H,12H2,1-2H3/t13-,14-,18+/m0/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326176
PNG
(2,2'-((5-chloro-8-hydroxyquinolin-7-yl)methylazane...)
Show SMILES OCCN(CCO)Cc1cc(Cl)c2cccnc2c1O
Show InChI InChI=1S/C14H17ClN2O3/c15-12-8-10(9-17(4-6-18)5-7-19)14(20)13-11(12)2-1-3-16-13/h1-3,8,18-20H,4-7,9H2
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n/an/a 3.23E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326179
PNG
(2-(N-(4,6-dimethoxypyrimidin-2-ylcarbamoyl)sulfamo...)
Show SMILES COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
Show InChI InChI=1S/C17H20N6O7S/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26)
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50326177
PNG
(5,5'-(hexane-1,6-diyl)bis(2-hydroxybenzaldehyde) |...)
Show SMILES Oc1ccc(CCCCCCc2ccc(O)c(C=O)c2)cc1C=O
Show InChI InChI=1S/C20H22O4/c21-13-17-11-15(7-9-19(17)23)5-3-1-2-4-6-16-8-10-20(24)18(12-16)14-22/h7-14,23-24H,1-6H2
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of CDK1


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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



University of Jordan

Curated by ChEMBL


Assay Description
Inhibition of human GST-CDK1/cyclin B1 expressed in baculovirus using [gamma-33P]ATP after 45 mins by liquid scintillation counting


Eur J Med Chem 45: 4316-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.06.034
BindingDB Entry DOI: 10.7270/Q2W66KZM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%