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Compile Data Set for Download or QSAR

Found 1067 hits with Last Name = 'yen' and Initial = 'i'   
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))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal GST-tagged EGFR catalytic domain (669 to 1210 residues) expressed in baculovirus expression system by mass...


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of wild-type EGFR (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.100n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.200n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50071865
PNG
((S)-2-Amino-N-(6-benzyl-1,2,3,4-tetrahydro-quinoli...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)22(17)16-24(28)27(32)30-26-10-11-29-25-9-8-20(15-23(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24,26,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,26?/m0/s1
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0.220n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor kappa 1 in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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0.300n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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0.400n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141610
PNG
(CHEMBL3759096)
Show SMILES Cn1nccc1-c1nc2c(COC2(C)C)c(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141610
PNG
(CHEMBL3759096)
Show SMILES Cn1nccc1-c1nc2c(COC2(C)C)c(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
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<0.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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0.600n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50000655
PNG
((4R,7S,10R)-10-[(S)-2-Amino-3-(4-hydroxy-phenyl)-p...)
Show SMILES CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(O)=O
Show InChI InChI=1S/C26H32N4O6S2/c1-26(2)21(25(35)36)30-23(33)19(13-15-6-4-3-5-7-15)28-24(34)20(14-37-38-26)29-22(32)18(27)12-16-8-10-17(31)11-9-16/h3-11,18-21,31H,12-14,27H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)(H,35,36)/t18-,19-,20-,21+/m0/s1
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0.740n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141610
PNG
(CHEMBL3759096)
Show SMILES Cn1nccc1-c1nc2c(COC2(C)C)c(Nc2n[nH]c3ccccc23)n1
Show InChI InChI=1S/C19H19N7O/c1-19(2)15-12(10-27-19)16(23-18(21-15)14-8-9-20-26(14)3)22-17-11-6-4-5-7-13(11)24-25-17/h4-9H,10H2,1-3H3,(H2,21,22,23,24,25)
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1.10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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1.30n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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1.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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1.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141611
PNG
(CHEMBL3758739)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1C(F)F
Show InChI InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)
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1.70n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141902
PNG
(CHEMBL3758602)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16ClN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141636
PNG
(CHEMBL3758502)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H17N7O/c1-18(2)14-12(9-26-18)16(22-15(21-14)10-7-19-20-8-10)23-17-11-5-3-4-6-13(11)24-25-17/h3-8H,9H2,1-2H3,(H,19,20)(H2,21,22,23,24,25)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141667
PNG
(CHEMBL3759499)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2cc(F)ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16FN7O/c1-18(2)14-12(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-11-4-3-10(19)5-13(11)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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2n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | OSIMERTINIB | Osimertinib | US10085983,...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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2.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141611
PNG
(CHEMBL3758739)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1C(F)F
Show InChI InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)
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2.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/deletion (746 to 750 residues) mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50071865
PNG
((S)-2-Amino-N-(6-benzyl-1,2,3,4-tetrahydro-quinoli...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)22(17)16-24(28)27(32)30-26-10-11-29-25-9-8-20(15-23(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24,26,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,26?/m0/s1
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2.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against mu opioid receptor in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141665
PNG
(CHEMBL3759615)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(F)cccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16FN7O/c1-18(2)14-11(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-10-4-3-5-12(19)13(10)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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3n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | OSIMERTINIB | Osimertinib | US10085983,...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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3.20n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141611
PNG
(CHEMBL3758739)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1C(F)F
Show InChI InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)
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3.40n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50029668
PNG
(AZD-9291 | OSIMERTINIB | Osimertinib | US10085983,...)
Show SMILES COc1cc(N(C)CCN(C)C)c(NC(=O)C=C)cc1Nc1nccc(n1)-c1cn(C)c2ccccc12
Show InChI InChI=1S/C28H33N7O2/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32)
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3.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50142028
PNG
(CHEMBL3758700)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)c(F)ccc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H15ClFN7O/c1-18(2)14-10(7-28-18)16(24-15(23-14)8-5-21-22-6-8)25-17-9-3-4-11(20)12(19)13(9)26-27-17/h3-6H,7H2,1-2H3,(H,21,22)(H2,23,24,25,26,27)
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50157905
PNG
(CHEMBL3781993)
Show SMILES CN1CCN(CC1)c1ccc(NC(=O)c2c(Nc3ccnc(N)n3)cc[nH]c2=O)cc1
Show InChI InChI=1S/C21H24N8O2/c1-28-10-12-29(13-11-28)15-4-2-14(3-5-15)25-20(31)18-16(6-8-23-19(18)30)26-17-7-9-24-21(22)27-17/h2-9H,10-13H2,1H3,(H,25,31)(H4,22,23,24,26,27,30)
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4n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubate...


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50142036
PNG
(CHEMBL3759135)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccccc12)-c1cscn1
Show InChI InChI=1S/C18H16N6OS/c1-18(2)14-11(7-25-18)15(22-17(20-14)13-8-26-9-19-13)21-16-10-5-3-4-6-12(10)23-24-16/h3-6,8-9H,7H2,1-2H3,(H2,20,21,22,23,24)
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5.60n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50000092
PNG
((-)-(etorphine) | (-)-morphine | (1S,5R,13R,14S)-1...)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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6.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against mu opioid receptor in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141611
PNG
(CHEMBL3758739)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1C(F)F
Show InChI InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)
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6.5n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of wild type EGFR (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50071864
PNG
(10-[2-Amino-3-(4-hydroxy-phenyl)-propionylamino]-7...)
Show SMILES CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
Show InChI InChI=1S/C26H33N5O5S2/c1-26(2)21(22(28)33)31-24(35)19(13-15-6-4-3-5-7-15)29-25(36)20(14-37-38-26)30-23(34)18(27)12-16-8-10-17(32)11-9-16/h3-11,18-21,32H,12-14,27H2,1-2H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t18-,19-,20+,21+/m0/s1
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7n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against mu opioid receptor in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141668
PNG
(CHEMBL3758283)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2ccc(F)cc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H16FN7O/c1-18(2)14-12(8-27-18)16(23-15(22-14)9-6-20-21-7-9)24-17-11-5-10(19)3-4-13(11)25-26-17/h3-7H,8H2,1-2H3,(H,20,21)(H2,22,23,24,25,26)
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8n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50008984
PNG
(4-(4-Chloro-benzyl)-2-(1-methyl-azepan-4-yl)-2H-ph...)
Show SMILES CCC(=O)N(C1CCN(CCc2ccccc2)CC1)c1ccccc1
Show InChI InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
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8.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against mu opioid receptor in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50141611
PNG
(CHEMBL3758739)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(Cl)cccc12)-c1cn[nH]c1C(F)F
Show InChI InChI=1S/C19H16ClF2N7O/c1-19(2)14-10(7-30-19)17(25-16(24-14)9-6-23-27-13(9)15(21)22)26-18-8-4-3-5-11(20)12(8)28-29-18/h3-6,15H,7H2,1-2H3,(H,23,27)(H2,24,25,26,28,29)
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9n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50157311
PNG
(CHEMBL3780090)
Show SMILES COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C24H27N5O3/c1-28-13-15-29(16-14-28)18-9-7-17(8-10-18)26-24(31)22-20(11-12-25-23(22)30)27-19-5-3-4-6-21(19)32-2/h3-12H,13-16H2,1-2H3,(H,26,31)(H2,25,27,30)
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9n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032623
PNG
(CHEMBL3354183)
Show SMILES C[C@@H](CO)Nc1nc(C)cc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C20H20Cl2N6O2/c1-11-8-17(28-20(24-11)25-12(2)10-29)27-16-9-13(6-7-23-16)26-19(30)18-14(21)4-3-5-15(18)22/h3-9,12,29H,10H2,1-2H3,(H3,23,24,25,26,27,28,30)/t12-/m0/s1
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9n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/del746 to 750 mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50071865
PNG
((S)-2-Amino-N-(6-benzyl-1,2,3,4-tetrahydro-quinoli...)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC1CCNc2ccc(Cc3ccccc3)cc12
Show InChI InChI=1S/C27H31N3O2/c1-17-12-21(31)13-18(2)22(17)16-24(28)27(32)30-26-10-11-29-25-9-8-20(15-23(25)26)14-19-6-4-3-5-7-19/h3-9,12-13,15,24,26,29,31H,10-11,14,16,28H2,1-2H3,(H,30,32)/t24-,26?/m0/s1
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9.40n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity against Opioid receptor delta 1 in guinea pig brain membranes


Bioorg Med Chem Lett 8: 2685-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00472-7
BindingDB Entry DOI: 10.7270/Q2154HJJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50142027
PNG
(CHEMBL3760072)
Show SMILES CC1(C)OCc2c1nc(nc2Nc1n[nH]c2c(F)cc(F)cc12)-c1cn[nH]c1
Show InChI InChI=1S/C18H15F2N7O/c1-18(2)14-11(7-28-18)16(24-15(23-14)8-5-21-22-6-8)25-17-10-3-9(19)4-12(20)13(10)26-27-17/h3-6H,7H2,1-2H3,(H,21,22)(H2,23,24,25,26,27)
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10n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin)


Bioorg Med Chem Lett 26: 534-9 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.078
BindingDB Entry DOI: 10.7270/Q2HH6MZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032630
PNG
(CHEMBL3354191)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(nc(N)c3cn2)C(C)C)n1
Show InChI InChI=1S/C19H26N8O/c1-12(2)27-15-10-17(22-11-14(15)18(20)25-27)23-16-4-7-21-19(24-16)26-8-5-13(28-3)6-9-26/h4,7,10-13H,5-6,8-9H2,1-3H3,(H2,20,25)(H,21,22,23,24)
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12n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50157908
PNG
(CHEMBL3779957)
Show SMILES COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(cc1)N1CCCN(C)CC1
Show InChI InChI=1S/C25H29N5O3/c1-29-14-5-15-30(17-16-29)19-10-8-18(9-11-19)27-25(32)23-21(12-13-26-24(23)31)28-20-6-3-4-7-22(20)33-2/h3-4,6-13H,5,14-17H2,1-2H3,(H,27,32)(H2,26,28,31)
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12n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubate...


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032612
PNG
(CHEMBL3352835)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C22H22Cl2N6O2/c1-32-15-7-11-30(12-8-15)22-26-10-6-18(29-22)28-19-13-14(5-9-25-19)27-21(31)20-16(23)3-2-4-17(20)24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,25,26,27,28,29,31)
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14n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50157909
PNG
(CHEMBL3781897)
Show SMILES COc1ccccc1Nc1cc[nH]c(=O)c1C(=O)Nc1ccc(cc1)C1CCN(C)CC1
Show InChI InChI=1S/C25H28N4O3/c1-29-15-12-18(13-16-29)17-7-9-19(10-8-17)27-25(31)23-21(11-14-26-24(23)30)28-20-5-3-4-6-22(20)32-2/h3-11,14,18H,12-13,15-16H2,1-2H3,(H,27,31)(H2,26,28,30)
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15n/an/an/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human EGFR catalytic domain (668 to 1210 residues) T790M/L858R double mutant using Fl-EEPLYWSFPAKKK-CONH2 peptide substrate preincubate...


ACS Med Chem Lett 7: 100-4 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00428
BindingDB Entry DOI: 10.7270/Q25T3NCC
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50032612
PNG
(CHEMBL3352835)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc(NC(=O)c3c(Cl)cccc3Cl)ccn2)n1
Show InChI InChI=1S/C22H22Cl2N6O2/c1-32-15-7-11-30(12-8-15)22-26-10-6-18(29-22)28-19-13-14(5-9-25-19)27-21(31)20-16(23)3-2-4-17(20)24/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H2,25,26,27,28,29,31)
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16n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of Tyk2 (unknown origin)


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50032625
PNG
(CHEMBL3354187)
Show SMILES COC1CCN(CC1)c1nccc(Nc2cc3n(C(C)C)c(cc3cn2)-c2cn[nH]c2)n1
Show InChI InChI=1S/C23H28N8O/c1-15(2)31-19(17-13-26-27-14-17)10-16-12-25-22(11-20(16)31)28-21-4-7-24-23(29-21)30-8-5-18(32-3)6-9-30/h4,7,10-15,18H,5-6,8-9H2,1-3H3,(H,26,27)(H,24,25,28,29)
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16n/an/an/an/an/an/an/an/a



Genentech Inc.

Curated by ChEMBL


Assay Description
Inhibition of EGFR T790M/L858R mutant (unknown origin) by high-throughput biochemical screening


J Med Chem 57: 10176-91 (2014)


Article DOI: 10.1021/jm501578n
BindingDB Entry DOI: 10.7270/Q2XK8H5B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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