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Compile Data Set for Download or QSAR

Found 423 hits with Last Name = 'dey' and Initial = 'f'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3556
PNG
(4-[(3-Bromophenyl)amino]-6,7-diethoxyquinazoline |...)
Show SMILES CCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCC
Show InChI InChI=1S/C18H18BrN3O2/c1-3-23-16-9-14-15(10-17(16)24-4-2)20-11-21-18(14)22-13-7-5-6-12(19)8-13/h5-11H,3-4H2,1-2H3,(H,20,21,22)
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n/an/a 0.00603n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3567
PNG
(CHEMBL328106 | N-(4-bromophenyl)-6,7-dimethoxyquin...)
Show SMILES COc1cc2ncnc(Nc3ccc(Br)cc3)c2cc1OC
Show InChI InChI=1S/C16H14BrN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 0.0724n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122387
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H21Cl3FN3O2/c26-20-2-1-3-21(27)24(20)32-23-12-16(34-15-6-8-30-9-7-15)11-18(19(23)13-31-25(32)33)17-5-4-14(29)10-22(17)28/h1-5,10-12,15,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122386
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H21Cl3FN3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(29)12-22(17)28/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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n/an/a 0.100n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122385
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(15-31-10-8-29-9-11-31)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,29H,8-11,14-15H2,(H,30,33)
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n/an/a 0.100n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3303
PNG
(4-Anilinoquinazoline deriv. 54 | 4-N-(3-bromopheny...)
Show SMILES Nc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C14H12BrN5/c15-8-2-1-3-9(4-8)20-14-10-5-11(16)12(17)6-13(10)18-7-19-14/h1-7H,16-17H2,(H,18,19,20)
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n/an/a 0.120n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122390
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(CN2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3FN4O/c26-20-2-1-3-21(27)24(20)33-23-11-15(14-32-8-6-30-7-9-32)10-18(19(23)13-31-25(33)34)17-5-4-16(29)12-22(17)28/h1-5,10-12,30H,6-9,13-14H2,(H,31,34)
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n/an/a 0.130n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3557
PNG
(CHEMBL418967 | N-(3-bromophenyl)-6,7-dipropoxyquin...)
Show SMILES CCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC
Show InChI InChI=1S/C20H22BrN3O2/c1-3-8-25-18-11-16-17(12-19(18)26-9-4-2)22-13-23-20(16)24-15-7-5-6-14(21)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,23,24)
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n/an/a 0.174n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3302
PNG
(4-Anilinoquinazoline deriv. 53 | 4-[(3-bromophenyl...)
Show SMILES Oc1cc2ncnc(Nc3cccc(Br)c3)c2cc1O
Show InChI InChI=1S/C14H10BrN3O2/c15-8-2-1-3-9(4-8)18-14-10-5-12(19)13(20)6-11(10)16-7-17-14/h1-7,19-20H,(H,16,17,18)
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n/an/a 0.174n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM17060
PNG
(1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(p...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H21Cl2F2N3O/c26-20-2-1-3-21(27)24(20)32-23-11-15(14-6-8-30-9-7-14)10-18(19(23)13-31-25(32)33)17-5-4-16(28)12-22(17)29/h1-5,10-12,14,30H,6-9,13H2,(H,31,33)
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n/an/a 0.200n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122384
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(OC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl3N3O2/c26-20-5-2-1-4-17(20)18-12-16(33-15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
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n/an/a 0.200n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027266
PNG
(CHEMBL270696)
Show SMILES OCCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C15H14BrN5O/c16-11-2-1-3-13(14(11)18-6-7-22)21-15-10-8-17-5-4-12(10)19-9-20-15/h1-5,8-9,18,22H,6-7H2,(H,19,20,21)
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n/an/a 0.245n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3534
PNG
(6,7-dimethoxy-N-[3-(trifluoromethyl)phenyl]quinazo...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C(F)(F)F)c2cc1OC
Show InChI InChI=1S/C17H14F3N3O2/c1-24-14-7-12-13(8-15(14)25-2)21-9-22-16(12)23-11-5-3-4-10(6-11)17(18,19)20/h3-9H,1-2H3,(H,21,22,23)
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n/an/a 0.245n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027338
PNG
(CHEMBL53426)
Show SMILES Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]cn4)nc23)c1
Show InChI InChI=1S/C17H15BrN8/c18-11-2-1-3-12(6-11)25-16-15-14(23-10-24-16)8-21-17(26-15)20-5-4-13-7-19-9-22-13/h1-3,6-10H,4-5H2,(H,19,22)(H,20,21,26)(H,23,24,25)
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n/an/a 0.251n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027274
PNG
(CHEMBL271122)
Show SMILES OC(=O)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C17H16BrN5O2/c18-12-3-1-4-14(16(12)20-7-2-5-15(24)25)23-17-11-9-19-8-6-13(11)21-10-22-17/h1,3-4,6,8-10,20H,2,5,7H2,(H,24,25)(H,21,22,23)
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n/an/a 0.282n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3532
PNG
(CHEMBL540068 | CHEMBL7917 | N-(3-chlorophenyl)-6,7...)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
Show InChI InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 0.316n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122391
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H23Cl3N4O/c26-20-5-2-1-4-17(20)18-12-16(31-15-8-10-29-11-9-15)13-23-19(18)14-30-25(33)32(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29,31H,8-11,14H2,(H,30,33)
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n/an/a 0.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027273
PNG
(CHEMBL272865)
Show SMILES Brc1cccc(Nc2ncnc3ccncc23)c1NCCCn1ccnc1
Show InChI InChI=1S/C19H18BrN7/c20-15-3-1-4-17(18(15)23-6-2-9-27-10-8-22-13-27)26-19-14-11-21-7-5-16(14)24-12-25-19/h1,3-5,7-8,10-13,23H,2,6,9H2,(H,24,25,26)
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n/an/a 0.513n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122383
PNG
(1-(2,6-Dichloro-phenyl)-5-(2,4-difluoro-phenyl)-7-...)
Show SMILES Fc1ccc(c(F)c1)-c1cc(NC2CCNCC2)cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C25H22Cl2F2N4O/c26-20-2-1-3-21(27)24(20)33-23-12-16(32-15-6-8-30-9-7-15)11-18(19(23)13-31-25(33)34)17-5-4-14(28)10-22(17)29/h1-5,10-12,15,30,32H,6-9,13H2,(H,31,34)
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n/an/a 0.600n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027310
PNG
(CHEMBL408399)
Show SMILES OC(=O)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C16H14BrN5O2/c17-11-2-1-3-13(15(11)19-7-5-14(23)24)22-16-10-8-18-6-4-12(10)20-9-21-16/h1-4,6,8-9,19H,5,7H2,(H,23,24)(H,20,21,22)
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n/an/a 0.617n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3544
PNG
(4-N-(3-bromophenyl)-7-N-methylquinazoline-4,6,7-tr...)
Show SMILES CNc1cc2ncnc(Nc3cccc(Br)c3)c2cc1N
Show InChI InChI=1S/C15H14BrN5/c1-18-14-7-13-11(6-12(14)17)15(20-8-19-13)21-10-4-2-3-9(16)5-10/h2-8,18H,17H2,1H3,(H,19,20,21)
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n/an/a 0.692n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3684
PNG
(4-[(3-Bromophenyl)amino]-6-(methylamino)pyrimido-[...)
Show SMILES CNc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
Show InChI InChI=1S/C13H11BrN6/c1-15-13-16-6-10-11(20-13)12(18-7-17-10)19-9-4-2-3-8(14)5-9/h2-7H,1H3,(H,15,16,20)(H,17,18,19)
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n/an/a 0.776n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3688
PNG
(4-[(3-Bromophenyl)amino]-6-[[2-(4-morpholino)ethyl...)
Show SMILES Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1
Show InChI InChI=1S/C18H20BrN7O/c19-13-2-1-3-14(10-13)24-17-16-15(22-12-23-17)11-21-18(25-16)20-4-5-26-6-8-27-9-7-26/h1-3,10-12H,4-9H2,(H,20,21,25)(H,22,23,24)
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n/an/a 0.813n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3533
PNG
(CHEMBL1204305 | CHEMBL96065 | N-(3-iodophenyl)-6,7...)
Show SMILES COc1cc2ncnc(Nc3cccc(I)c3)c2cc1OC
Show InChI InChI=1S/C16H14IN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20)
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n/an/a 0.891n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122407
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C1CCNCC1
Show InChI InChI=1S/C25H22Cl3N3O/c26-20-5-2-1-4-17(20)18-12-16(15-8-10-29-11-9-15)13-23-19(18)14-30-25(32)31(23)24-21(27)6-3-7-22(24)28/h1-7,12-13,15,29H,8-11,14H2,(H,30,32)
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n/an/a 0.900n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027318
PNG
(CHEMBL272187)
Show SMILES Brc1cccc(Nc2ncnc3ccncc23)c1NCCc1c[nH]cn1
Show InChI InChI=1S/C18H16BrN7/c19-14-2-1-3-16(17(14)22-7-4-12-8-21-10-23-12)26-18-13-9-20-6-5-15(13)24-11-25-18/h1-3,5-6,8-11,22H,4,7H2,(H,21,23)(H,24,25,26)
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n/an/a 0.912n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027267
PNG
(CHEMBL270695)
Show SMILES OCC(O)CNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1/C16H16BrN5O2/c17-12-2-1-3-14(15(12)19-6-10(24)8-23)22-16-11-7-18-5-4-13(11)20-9-21-16/h1-5,7,9-10,19,23-24H,6,8H2,(H,20,21,22)
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n/an/a 0.933n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3685
PNG
(4-[(3-Bromophenyl)amino]-6-(dimethylamino)pyrimido...)
Show SMILES CN(C)c1ncc2ncnc(Nc3cccc(Br)c3)c2n1
Show InChI InChI=1S/C14H13BrN6/c1-21(2)14-16-7-11-12(20-14)13(18-8-17-11)19-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,17,18,19)
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n/an/a 0.955n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120101
PNG
((2-Chloro-6-methyl-phenyl)-[8-(4-methyl-piperazin-...)
Show SMILES CN1CCN(CC1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C22H23ClN6/c1-15-4-3-5-17(23)21(15)26-22-20-13-24-14-29(20)19-12-16(6-7-18(19)25-22)28-10-8-27(2)9-11-28/h3-7,12-14H,8-11H2,1-2H3,(H,25,26)
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n/an/a 1n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM17058
PNG
(CHEMBL94556 | Dihydro-quinazolinone analog, 7 | me...)
Show SMILES COC(=O)c1cc2N(C(=O)NCc2c(c1)-c1ccccc1Cl)c1c(Cl)cccc1Cl
Show InChI InChI=1S/C22H15Cl3N2O3/c1-30-21(28)12-9-14(13-5-2-3-6-16(13)23)15-11-26-22(29)27(19(15)10-12)20-17(24)7-4-8-18(20)25/h2-10H,11H2,1H3,(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122398
PNG
(5-(2-Chloro-4-fluoro-phenyl)-1-(2,6-dichloro-pheny...)
Show SMILES Fc1ccc(c(Cl)c1)-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C(=O)N1CCNCC1
Show InChI InChI=1S/C25H20Cl3FN4O2/c26-19-2-1-3-20(27)23(19)33-22-11-14(24(34)32-8-6-30-7-9-32)10-17(18(22)13-31-25(33)35)16-5-4-15(29)12-21(16)28/h1-5,10-12,30H,6-9,13H2,(H,31,35)
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n/an/a 1.10n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027314
PNG
(CHEMBL427832)
Show SMILES OCCN(CCO)CCCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C20H25BrN6O2/c21-16-3-1-4-18(19(16)23-6-2-8-27(9-11-28)10-12-29)26-20-15-13-22-7-5-17(15)24-14-25-20/h1,3-5,7,13-14,23,28-29H,2,6,8-12H2,(H,24,25,26)
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n/an/a 1.20n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7692
PNG
(4-[N -(4-Isobutyl-2-oxo-1,2-dihydro-indol-3-yliden...)
Show SMILES CC(C)Cc1cccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c12 |w:13.13|
Show InChI InChI=1S/C18H20N4O3S/c1-11(2)10-12-4-3-5-15-16(12)17(18(23)20-15)22-21-13-6-8-14(9-7-13)26(19,24)25/h3-9,11,21H,10H2,1-2H3,(H2,19,24,25)(H,20,22,23)
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n/an/a 1.20n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122378
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-pipe...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)N1CCNCC1
Show InChI InChI=1S/C24H21Cl3N4O/c25-19-5-2-1-4-16(19)17-12-15(30-10-8-28-9-11-30)13-22-18(17)14-29-24(32)31(22)23-20(26)6-3-7-21(23)27/h1-7,12-13,28H,8-11,14H2,(H,29,32)
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n/an/a 1.40n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027276
PNG
(CHEMBL270895)
Show SMILES OS(=O)(=O)CCNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C15H14BrN5O3S/c16-11-2-1-3-13(14(11)18-6-7-25(22,23)24)21-15-10-8-17-5-4-12(10)19-9-20-15/h1-5,8-9,18H,6-7H2,(H,19,20,21)(H,22,23,24)
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n/an/a 1.40n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027270
PNG
(CHEMBL405771)
Show SMILES OC(=O)CNc1c(Br)cccc1Nc1ncnc2ccncc12
Show InChI InChI=1S/C15H12BrN5O2/c16-10-2-1-3-12(14(10)18-7-13(22)23)21-15-9-6-17-5-4-11(9)19-8-20-15/h1-6,8,18H,7H2,(H,22,23)(H,19,20,21)
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n/an/a 1.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3683
PNG
(4-anilinopyrimido[5,4-d]pyrimidine deriv. 5b | 6-A...)
Show SMILES Nc1ncc2ncnc(Nc3cccc(Br)c3)c2n1
Show InChI InChI=1S/C12H9BrN6/c13-7-2-1-3-8(4-7)18-11-10-9(16-6-17-11)5-15-12(14)19-10/h1-6H,(H2,14,15,19)(H,16,17,18)
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n/an/a 1.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7746
PNG
(4-({[(3Z)-4-oxo-5,10-diazatricyclo[7.4.0.0^{2,6}]t...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Cc1c2c(ccc3[nH]cccc23)[nH]c1=O |w:11.12|
Show InChI InChI=1S/C18H14N4O3S/c19-26(24,25)12-5-3-11(4-6-12)21-10-14-17-13-2-1-9-20-15(13)7-8-16(17)22-18(14)23/h1-10,20H,(H,22,23)(H2,19,24,25)
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n/an/a 1.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50122401
PNG
(5-(2-Chloro-phenyl)-1-(2,6-dichloro-phenyl)-7-(pip...)
Show SMILES Clc1ccccc1-c1cc(cc2N(C(=O)NCc12)c1c(Cl)cccc1Cl)C(=O)N1CCNCC1
Show InChI InChI=1S/C25H21Cl3N4O2/c26-19-5-2-1-4-16(19)17-12-15(24(33)31-10-8-29-9-11-31)13-22-18(17)14-30-25(34)32(22)23-20(27)6-3-7-21(23)28/h1-7,12-13,29H,8-11,14H2,(H,30,34)
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n/an/a 1.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of p38alpha


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7693
PNG
(4-{2-[(3Z)-4-(2-methylprop-1-en-1-yl)-2-oxo-2,3-di...)
Show SMILES [#6]\[#6](-[#6])=[#6]\c1cccc2-[#7]-[#6](=O)-[#6](=[#7]-[#7]-c3ccc(cc3)S([#7])(=O)=O)-c12 |w:13.13|
Show InChI InChI=1S/C18H18N4O3S/c1-11(2)10-12-4-3-5-15-16(12)17(18(23)20-15)22-21-13-6-8-14(9-7-13)26(19,24)25/h3-10,21H,1-2H3,(H2,19,24,25)(H,20,22,23)
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n/an/a 1.5n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7745
PNG
(4-[N -2-Oxo-2,3-dihydropyrrolo[3,2-f]quinolin-1-yl...)
Show SMILES NS(=O)(=O)c1ccc(cc1)N=Nc1c2c(ccc3[nH]cccc23)[nH]c1=O |w:11.12|
Show InChI InChI=1S/C17H13N5O3S/c18-26(24,25)11-5-3-10(4-6-11)21-22-16-15-12-2-1-9-19-13(12)7-8-14(15)20-17(16)23/h1-9,19H,(H,20,23)(H2,18,24,25)
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n/an/a 1.60n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7727
PNG
((3Z)-N-[(2,6-dimethoxyphenyl)methyl]-2-oxo-3-[2-(4...)
Show SMILES COc1cccc(OC)c1CNC(=O)c1ccc2NC(=O)C(=NNc3ccc(cc3)S(N)(=O)=O)c2c1 |w:22.23|
Show InChI InChI=1S/C24H23N5O6S/c1-34-20-4-3-5-21(35-2)18(20)13-26-23(30)14-6-11-19-17(12-14)22(24(31)27-19)29-28-15-7-9-16(10-8-15)36(25,32)33/h3-12,28H,13H2,1-2H3,(H,26,30)(H2,25,32,33)(H,27,29,31)
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n/an/a 1.70n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120116
PNG
(CHEMBL108362 | N*4*-(2-Chloro-6-methyl-phenyl)-N*7...)
Show SMILES COc1cc2c(cc1NCCN(C)C)nc(Nc1c(C)cccc1Cl)c1cncn21
Show InChI InChI=1S/C22H25ClN6O/c1-14-6-5-7-15(23)21(14)27-22-19-12-24-13-29(19)18-11-20(30-4)17(10-16(18)26-22)25-8-9-28(2)3/h5-7,10-13,25H,8-9H2,1-4H3,(H,26,27)
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n/an/a 1.70n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50027309
PNG
(CHEMBL271334)
Show SMILES Brc1cccc(Nc2ncnc3ccncc23)c1NCCCN1CCOCC1
Show InChI InChI=1S/C20H23BrN6O/c21-16-3-1-4-18(19(16)23-6-2-8-27-9-11-28-12-10-27)26-20-15-13-22-7-5-17(15)24-14-25-20/h1,3-5,7,13-14,23H,2,6,8-12H2,(H,24,25,26)
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n/an/a 1.90n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of EGFR


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7719
PNG
(4-({[(3Z)-5-(3-methylbutanoyl)-2-oxo-2,3-dihydro-1...)
Show SMILES CC(C)CC(=O)c1ccc2NC(=O)C(C=Nc3ccc(cc3)S(N)(=O)=O)c2c1 |w:14.13|
Show InChI InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)
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n/an/a 1.90n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120087
PNG
((2-Chloro-6-methyl-phenyl)-[8-(4-ethyl-piperazin-1...)
Show SMILES CCN1CCN(CC1)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C23H25ClN6/c1-3-28-9-11-29(12-10-28)17-7-8-19-20(13-17)30-15-25-14-21(30)23(26-19)27-22-16(2)5-4-6-18(22)24/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,27)
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n/an/a 2n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50112911
PNG
((2-Chloro-6-methyl-phenyl)-(6,7-dimethoxy-imidazo[...)
Show SMILES COc1ccc2c(nc(Nc3c(C)cccc3Cl)c3cncn23)c1OC
Show InChI InChI=1S/C19H17ClN4O2/c1-11-5-4-6-12(20)16(11)22-19-14-9-21-10-24(14)13-7-8-15(25-2)18(26-3)17(13)23-19/h4-10H,1-3H3,(H,22,23)
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n/an/a 2n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120094
PNG
((2-Chloro-6-methyl-phenyl)-(7,8-dimethoxy-imidazo[...)
Show SMILES COc1cc2nc(Nc3c(C)cccc3Cl)c3cncn3c2cc1OC
Show InChI InChI=1S/C19H17ClN4O2/c1-11-5-4-6-12(20)18(11)23-19-15-9-21-10-24(15)14-8-17(26-3)16(25-2)7-13(14)22-19/h4-10H,1-3H3,(H,22,23)
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n/an/a 2n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50120090
PNG
(CHEMBL108686 | N*4*-(2-Chloro-6-methyl-phenyl)-N*8...)
Show SMILES CCN(CC)c1ccc2nc(Nc3c(C)cccc3Cl)c3cncn3c2c1
Show InChI InChI=1S/C21H22ClN5/c1-4-26(5-2)15-9-10-17-18(11-15)27-13-23-12-19(27)21(24-17)25-20-14(3)7-6-8-16(20)22/h6-13H,4-5H2,1-3H3,(H,24,25)
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n/an/a 2n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of Lck


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM7688
PNG
(4-({1-[(3Z)-5-(1,3-oxazol-5-yl)-2-oxo-2,3-dihydro-...)
Show SMILES CC(=Nc1ccc(cc1)S(N)(=O)=O)C1C(=O)Nc2ccc(cc12)-c1cnco1 |w:2.2|
Show InChI InChI=1S/C19H16N4O4S/c1-11(22-13-3-5-14(6-4-13)28(20,25)26)18-15-8-12(17-9-21-10-27-17)2-7-16(15)23-19(18)24/h2-10,18H,1H3,(H,23,24)(H2,20,25,26)
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n/an/a 2n/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
Inhibition of CDK2


J Med Chem 51: 1179-88 (2008)


Article DOI: 10.1021/jm070654j
BindingDB Entry DOI: 10.7270/Q29Z95RD
More data for this
Ligand-Target Pair
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