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Compile Data Set for Download or QSAR

Found 74 hits with Last Name = 'coombes' and Initial = 'rc'   
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
CDK2/CycE


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))
BDBM50005711
PNG
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)
Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r|
Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50347389
PNG
(CHEMBL1801932)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
Show InChI InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
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n/an/a 21n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223405
PNG
(CHEMBL316183)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
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n/an/a 49n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223410
PNG
(CHEMBL82931)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
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n/an/a 74n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 90n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclinT assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
CDK2/CycE


(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 100n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK2/cyclinE assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase


(Homo sapiens (Human))
BDBM50223409
PNG
(CHEMBL314643)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(NS(=O)(=O)c2ccccc2)cc1
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n/an/a 172n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223408
PNG
(CHEMBL312098)
Show SMILES ONC(=O)\C=C\C=C\c1ccc(Cl)cc1
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n/an/a 252n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223416
PNG
(CHEMBL84395)
Show SMILES ONC(=O)\C=C\C=C\c1ccccc1
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n/an/a 279n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223411
PNG
(CHEMBL81522)
Show SMILES C\C(\C=C\C(=O)NO)=C/c1ccc(Cl)cc1
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n/an/a 302n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 15


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of ERK8


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 7 (CDK7)


(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 540n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223407
PNG
(CHEMBL82989)
Show SMILES CN(C)c1ccc(\C=C(/C)\C=C\C(=O)NO)cc1
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n/an/a 788n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 9 (CDK9)


(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 950n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK9/cyclinT assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Casein kinase I isoform alpha


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 1.04E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CK1


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223406
PNG
(CHEMBL312400)
Show SMILES CC(CCC(=O)NO)Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
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n/an/a 1.17E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223414
PNG
(CHEMBL83750)
Show SMILES CN(C)c1ccc(\C=C\C=C\C(=O)NO)cc1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Insulin receptor-related protein


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of IRR


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50123957
PNG
((E)-5-(3-Benzenesulfonylamino-phenyl)-pent-2-en-4-...)
Show SMILES ONC(=O)\C=C\C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H14N2O4S/c20-17(18-21)9-5-4-6-14-10-12-15(13-11-14)19-24(22,23)16-7-2-1-3-8-16/h1-3,5,7-13,19,21H,(H,18,20)/b9-5+
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n/an/a 2.00E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 1 (CDK1)


(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 2.10E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclinB1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Dual-specificity tyrosine-phosphorylation regulated kinase 1A


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of DYRK1A


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
CaM-kinase kinase beta


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 2.45E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CAMKKbeta


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223412
PNG
(CHEMBL84288)
Show SMILES ONC(=O)CCCCc1ccc(Cl)cc1
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n/an/a 2.58E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 3.11E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of ERK2


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 3


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 3.73E+3n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of ERK1


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108509
PNG
(5-((E)-4,8-Dimethyl-nona-3,7-dienyl)-3a,4,7,7a-tet...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6]-[#6]-2-[#6](-[#6]-1)-[#6](=O)-[#8]-[#6]-2=O |t:11|
Show InChI InChI=1S/C19H26O3/c1-13(2)6-4-7-14(3)8-5-9-15-10-11-16-17(12-15)19(21)22-18(16)20/h6,8,10,16-17H,4-5,7,9,11-12H2,1-3H3/b14-8+
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n/an/a 9.00E+3n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand


Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223413
PNG
(CHEMBL82382)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc(\C=C\C=C\C(=O)NO)cc1
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n/an/a 1.04E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
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 1.35E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 4 (CDK4)


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK4/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108512
PNG
(5-(4,8,12-Trimethyl-tridecyl)-3a,4,7,7a-tetrahydro...)
Show SMILES CC(C)CCCC(C)CCCC(C)CCCC1=CCC2C(C1)C(=O)OC2=O |t:16|
Show InChI InChI=1S/C24H40O3/c1-17(2)8-5-9-18(3)10-6-11-19(4)12-7-13-20-14-15-21-22(16-20)24(26)27-23(21)25/h14,17-19,21-22H,5-13,15-16H2,1-4H3
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n/an/a 2.08E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL


Assay Description
Binding affinity for human cloned 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin D1


(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 2.35E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6/G1/S-specific cyclin D1


(Homo sapiens (Human))
BDBM50347388
PNG
(CHEMBL1234833)
Show SMILES CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12 |r|
Show InChI InChI=1S/C20H27N5O3/c1-13(2)15-10-22-25-19(21-9-14-6-4-3-5-7-14)8-18(24-20(15)25)23-16(11-26)17(28)12-27/h3-8,10,13,16-17,21,26-28H,9,11-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
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n/an/a 3.55E+4n/an/an/an/an/an/a



Imperial College London

Curated by ChEMBL


Assay Description
Inhibition of CDK6/cyclinD1 assessed as amount of ATP released by luciferase activity based PKLight assay


J Med Chem 53: 8508-22 (2010)


Article DOI: 10.1021/jm100732t
BindingDB Entry DOI: 10.7270/Q2B858GZ
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50108511
PNG
(5-(4-Methyl-pent-3-enyl)-3a,4,7,7a-tetrahydro-isob...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6]-1=[#6]-[#6]-[#6]-2-[#6](-[#6]-1)-[#6](=O)-[#8]-[#6]-2=O |t:6|
Show InChI InChI=1S/C14H18O3/c1-9(2)4-3-5-10-6-7-11-12(8-10)14(16)17-13(11)15/h4,6,11-12H,3,5,7-8H2,1-2H3
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n/an/a 4.02E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134315
PNG
(7-hydroxy-11-hydroxymethyl-12-methyl-14,15-dithia-...)
Show SMILES CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3 |r,c:8,t:6,THB:12:13:1.2:19.20,15:14:1.2:19.20|
Show InChI InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
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n/an/a 8.00E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134312
PNG
(CHEMBL120863 | Thioacetic acid S-(9-methoxy-2-meth...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)C(SC(C)=O)C3=O
Show InChI InChI=1S/C15H14N2O4S/c1-8(18)22-15-14(20)17-10-5-4-6-12(21-3)9(10)7-11(17)13(19)16(15)2/h4-7,15H,1-3H3
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n/an/a 9.03E+4n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50059863
PNG
((Z)-2-Methyl-3-tetradecyl-but-2-enedioic acid | CH...)
Show SMILES CCCCCCCCCCCCCC\C(C(O)=O)=C(/C)C(O)=O
Show InChI InChI=1S/C19H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19(22)23)16(2)18(20)21/h3-15H2,1-2H3,(H,20,21)(H,22,23)/b17-16-
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n/an/a 9.20E+4n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 12: 255-9 (2001)


BindingDB Entry DOI: 10.7270/Q2GQ6Z93
More data for this
Ligand-Target Pair
Histone deacetylase


(Homo sapiens (Human))
BDBM50223415
PNG
(CHEMBL312253)
Show SMILES C\C(\C=C\C(O)=O)=C/c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University College London

Curated by ChEMBL




Bioorg Med Chem Lett 14: 2477-81 (2004)


BindingDB Entry DOI: 10.7270/Q2S184Q6
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134308
PNG
(3-Benzyldisulfanyl-2-methyl-2,3-dihydro-pyrazino[1...)
Show SMILES CN1C(SSCc2ccccc2)C(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C19H16N2O2S2/c1-20-17(22)16-11-14-9-5-6-10-15(14)21(16)18(23)19(20)25-24-12-13-7-3-2-4-8-13/h2-11,19H,12H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134309
PNG
(2-Methyl-2,3,10,10a-tetrahydro-pyrazino[1,2-a]indo...)
Show SMILES CN1CC(=O)N2C(Cc3ccccc23)C1=O
Show InChI InChI=1S/C12H12N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-5,10H,6-7H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134314
PNG
(9-Methoxy-2-methyl-2,3-dihydro-pyrazino[1,2-a]indo...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H12N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-6H,7H2,1-2H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134310
PNG
(9-Methoxy-2-methyl-2,3,10,10a-tetrahydro-pyrazino[...)
Show SMILES COc1cccc2N3C(Cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H14N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-5,10H,6-7H2,1-2H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Geranylgeranyl transferase type I beta subunit/Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134313
PNG
(2-Methyl-2,3-dihydro-pyrazino[1,2-a]indole-1,4-dio...)
Show SMILES CN1CC(=O)n2c(cc3ccccc23)C1=O
Show InChI InChI=1S/C12H10N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-6H,7H2,1H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-GGPP incorporation into recombinant human Ha-Ras-CVLL by Geranylgeranyl transferase type I


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134309
PNG
(2-Methyl-2,3,10,10a-tetrahydro-pyrazino[1,2-a]indo...)
Show SMILES CN1CC(=O)N2C(Cc3ccccc23)C1=O
Show InChI InChI=1S/C12H12N2O2/c1-13-7-11(15)14-9-5-3-2-4-8(9)6-10(14)12(13)16/h2-5,10H,6-7H2,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134310
PNG
(9-Methoxy-2-methyl-2,3,10,10a-tetrahydro-pyrazino[...)
Show SMILES COc1cccc2N3C(Cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H14N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-5,10H,6-7H2,1-2H3
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Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134311
PNG
(3-Benzyldisulfanyl-9-methoxy-2-methyl-2,3-dihydro-...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)C(SSCc1ccccc1)C3=O
Show InChI InChI=1S/C20H18N2O3S2/c1-21-18(23)16-11-14-15(9-6-10-17(14)25-2)22(16)19(24)20(21)27-26-12-13-7-4-3-5-8-13/h3-11,20H,12H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
Protein Farnesyltransferase (PFT)


(Homo sapiens (Human))
BDBM50134314
PNG
(9-Methoxy-2-methyl-2,3-dihydro-pyrazino[1,2-a]indo...)
Show SMILES COc1cccc2n3c(cc12)C(=O)N(C)CC3=O
Show InChI InChI=1S/C13H12N2O3/c1-14-7-12(16)15-9-4-3-5-11(18-2)8(9)6-10(15)13(14)17/h3-6H,7H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Imperial College of Science

Curated by ChEMBL


Assay Description
Inhibition of [3H]-FPP incorporation into recombinant human Ha-Ras-CVLS by farnesyl transferase


Bioorg Med Chem Lett 13: 3661-3 (2003)


BindingDB Entry DOI: 10.7270/Q2CF9PHX
More data for this
Ligand-Target Pair
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