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Compile Data Set for Download or QSAR

Found 330 hits with Last Name = 'ferre' and Initial = 'ra'   
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))
BDBM4779
PNG
(CHEMBL31965 | CHEMBL545315 | CI-1033 | Canertinib ...)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN5O3/c1-2-23(32)30-21-13-17-20(14-22(21)34-9-3-6-31-7-10-33-11-8-31)27-15-28-24(17)29-16-4-5-19(26)18(25)12-16/h2,4-5,12-15H,1,3,6-11H2,(H,30,32)(H,27,28,29)
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0.110n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159347
PNG
(CHEMBL3787662 | US9586965, Cpd 1)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cc1
Show InChI InChI=1S/C26H27N7O2/c1-3-23(34)28-19-5-4-6-21(17-19)35-25-22-11-12-27-24(22)30-26(31-25)29-18-7-9-20(10-8-18)33-15-13-32(2)14-16-33/h3-12,17H,1,13-16H2,2H3,(H,28,34)(H2,27,29,30,31)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159358
PNG
(CHEMBL3787386)
Show SMILES Fc1ccc(Nc2ncnc3cc(OCC#C)c(NC(=O)C=C)cc23)cc1Cl
Show InChI InChI=1S/C20H14ClFN4O2/c1-3-7-28-18-10-16-13(9-17(18)26-19(27)4-2)20(24-11-23-16)25-12-5-6-15(22)14(21)8-12/h1,4-6,8-11H,2,7H2,(H,26,27)(H,23,24,25)
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2n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159353
PNG
(CHEMBL3787220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H19ClFN7O2/c1-3-14(28)27-6-10(13(20)8-27)9-29-17-15-12(19)5-21-16(15)24-18(25-17)23-11-4-22-26(2)7-11/h3-5,7,10,13H,1,6,8-9H2,2H3,(H2,21,23,24,25)/t10-,13+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159352
PNG
(CHEMBL3786802)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3C(F)(F)F)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H19ClF3N7O2/c1-3-14(31)30-6-10(12(8-30)19(21,22)23)9-32-17-15-13(20)5-24-16(15)27-18(28-17)26-11-4-25-29(2)7-11/h3-5,7,10,12H,1,6,8-9H2,2H3,(H2,24,26,27,28)/t10-,12+/s2
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159349
PNG
(CHEMBL3786962)
Show SMILES Cn1cc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)cn1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)22-12-5-4-6-14(9-12)28-18-15-7-8-20-17(15)24-19(25-18)23-13-10-21-26(2)11-13/h3-11H,1H2,2H3,(H,22,27)(H2,20,23,24,25)
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3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055234
PNG
(1-(6-Methoxy-naphthalen-2-ylmethyl)-2,3-dioxo-2,3-...)
Show SMILES COc1ccc2cc(CN3C(=O)C(=O)c4cc(ccc34)C(N)=O)ccc2c1
Show InChI InChI=1S/C21H16N2O4/c1-27-16-6-4-13-8-12(2-3-14(13)9-16)11-23-18-7-5-15(20(22)25)10-17(18)19(24)21(23)26/h2-10H,11H2,1H3,(H2,22,25)
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3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055232
PNG
(1-(6-Hydroxy-naphthalen-2-ylmethyl)-2,3-dioxo-2,3-...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4cc(O)ccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H14N2O4/c21-19(25)14-4-6-17-16(9-14)18(24)20(26)22(17)10-11-1-2-13-8-15(23)5-3-12(13)7-11/h1-9,23H,10H2,(H2,21,25)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055218
PNG
(1-(2-naphthlmethyl) isatin-5-carboxamide | 1-Napht...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H14N2O3/c21-19(24)15-7-8-17-16(10-15)18(23)20(25)22(17)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H2,21,24)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055213
PNG
(1-(3,5-Dihydroxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-...)
Show SMILES NC(=O)c1ccc2N(Cc3cc(O)cc(O)c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O5/c17-15(22)9-1-2-13-12(5-9)14(21)16(23)18(13)7-8-3-10(19)6-11(20)4-8/h1-6,19-20H,7H2,(H2,17,22)
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4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159356
PNG
(CHEMBL3786523)
Show SMILES COC[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C20H24ClN7O3/c1-4-16(29)28-7-12(10-30-3)13(8-28)11-31-19-17-15(21)6-22-18(17)25-20(26-19)24-14-5-23-27(2)9-14/h4-6,9,12-13H,1,7-8,10-11H2,2-3H3,(H2,22,24,25,26)/t12-,13-/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159360
PNG
(CHEMBL3786098)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065598
PNG
(CHEMBL419332 | {(S)-1-[(S)-1-((S)-3-Dimethylcarbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)N(C)C)C=O
Show InChI InChI=1S/C30H40N4O6/c1-21(2)17-25(33-30(39)40-20-23-13-9-6-10-14-23)29(38)32-26(18-22-11-7-5-8-12-22)28(37)31-24(19-35)15-16-27(36)34(3)4/h5-14,19,21,24-26H,15-18,20H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
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5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065588
PNG
(CHEMBL96803 | [(S)-1-((S)-1-{(S)-1-Formyl-2-[(isox...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1ccno1)C=O
Show InChI InChI=1S/C30H35N5O7/c1-20(2)15-24(35-30(40)41-19-22-11-7-4-8-12-22)28(38)34-25(16-21-9-5-3-6-10-21)27(37)33-23(18-36)17-31-29(39)26-13-14-32-42-26/h3-14,18,20,23-25H,15-17,19H2,1-2H3,(H,31,39)(H,33,37)(H,34,38)(H,35,40)/t23-,24-,25-/m0/s1
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5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065603
PNG
(CHEMBL96185 | {(S)-1-[(S)-1-((S)-1-Formyl-3-methan...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)=O)C=O
Show InChI InChI=1S/C28H37N3O6S/c1-20(2)16-24(31-28(35)37-19-22-12-8-5-9-13-22)27(34)30-25(17-21-10-6-4-7-11-21)26(33)29-23(18-32)14-15-38(3)36/h4-13,18,20,23-25H,14-17,19H2,1-3H3,(H,29,33)(H,30,34)(H,31,35)/t23-,24-,25-,38?/m0/s1
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5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
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6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055217
PNG
(1-(3,4-Dimethyl-benzyl)-2,3-dioxo-2,3-dihydro-1H-i...)
Show SMILES Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)cc1C
Show InChI InChI=1S/C18H16N2O3/c1-10-3-4-12(7-11(10)2)9-20-15-6-5-13(17(19)22)8-14(15)16(21)18(20)23/h3-8H,9H2,1-2H3,(H2,19,22)
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6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065586
PNG
(((S)-3-Methyl-1-{(S)-1-[(S)-2-oxo-1-(propionylamin...)
Show SMILES CCC(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C29H38N4O6/c1-4-26(35)30-17-23(18-34)31-27(36)25(16-21-11-7-5-8-12-21)32-28(37)24(15-20(2)3)33-29(38)39-19-22-13-9-6-10-14-22/h5-14,18,20,23-25H,4,15-17,19H2,1-3H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t23-,24-,25-/m0/s1
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7n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159354
PNG
(CHEMBL3786220)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3O)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O3/c1-3-14(28)26-6-10(13(27)8-26)9-29-17-15-12(19)5-20-16(15)23-18(24-17)22-11-4-21-25(2)7-11/h3-5,7,10,13,27H,1,6,8-9H2,2H3,(H2,20,22,23,24)/t10-,13+/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159351
PNG
(CHEMBL3786858)
Show SMILES Cn1cc(Nc2nc(OC[C@@H]3CCN(C3)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H20ClN7O2/c1-3-14(27)26-5-4-11(8-26)10-28-17-15-13(19)7-20-16(15)23-18(24-17)22-12-6-21-25(2)9-12/h3,6-7,9,11H,1,4-5,8,10H2,2H3,(H2,20,22,23,24)/t11-/s2
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8n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065595
PNG
(((S)-1-{(S)-1-[(S)-2-(3,3-Dimethyl-ureido)-1-formy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)N(C)C)C=O
Show InChI InChI=1S/C29H39N5O6/c1-20(2)15-24(33-29(39)40-19-22-13-9-6-10-14-22)27(37)32-25(16-21-11-7-5-8-12-21)26(36)31-23(18-35)17-30-28(38)34(3)4/h5-14,18,20,23-25H,15-17,19H2,1-4H3,(H,30,38)(H,31,36)(H,32,37)(H,33,39)/t23-,24-,25-/m0/s1
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159359
PNG
(CHEMBL3786812)
Show SMILES CO[C@H]1CN(C[C@@H]1COc1nc(Nc2cnn(CCC#C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C22H24ClN7O3/c1-4-6-7-30-11-15(8-25-30)26-22-27-20-19(16(23)9-24-20)21(28-22)33-13-14-10-29(18(31)5-2)12-17(14)32-3/h1,5,8-9,11,14,17H,2,6-7,10,12-13H2,3H3,(H2,24,26,27,28)/t14-,17+/s2
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10n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055225
PNG
(1-(4-Methyl-benzyl)-2,3-dioxo-2,3-dihydro-1H-indol...)
Show SMILES Cc1ccc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)cc1
Show InChI InChI=1S/C17H14N2O3/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(16(18)21)8-13(14)15(20)17(19)22/h2-8H,9H2,1H3,(H2,18,21)
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10n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055212
PNG
(1-(3-Hydroxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-indo...)
Show SMILES NC(=O)c1ccc2N(Cc3cccc(O)c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O4/c17-15(21)10-4-5-13-12(7-10)14(20)16(22)18(13)8-9-2-1-3-11(19)6-9/h1-7,19H,8H2,(H2,17,21)
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11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065599
PNG
(CHEMBL94652 | {(S)-1-[(S)-1-((S)-2-Benzoylamino-1-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)c1ccccc1)C=O
Show InChI InChI=1S/C33H38N4O6/c1-23(2)18-28(37-33(42)43-22-25-14-8-4-9-15-25)32(41)36-29(19-24-12-6-3-7-13-24)31(40)35-27(21-38)20-34-30(39)26-16-10-5-11-17-26/h3-17,21,23,27-29H,18-20,22H2,1-2H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t27-,28-,29-/m0/s1
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12n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159348
PNG
(CHEMBL3786453)
Show SMILES Cn1ccc(Nc2nc(Oc3cccc(NC(=O)C=C)c3)c3cc[nH]c3n2)n1
Show InChI InChI=1S/C19H17N7O2/c1-3-16(27)21-12-5-4-6-13(11-12)28-18-14-7-9-20-17(14)23-19(24-18)22-15-8-10-26(2)25-15/h3-11H,1H2,2H3,(H,21,27)(H2,20,22,23,24,25)
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14n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159355
PNG
(CHEMBL3786647)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3CO)C(=O)C=C)c3c(Cl)c[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H22ClN7O3/c1-3-15(29)27-6-11(9-28)12(7-27)10-30-18-16-14(20)5-21-17(16)24-19(25-18)23-13-4-22-26(2)8-13/h3-5,8,11-12,28H,1,6-7,9-10H2,2H3,(H2,21,23,24,25)/t11-,12-/s2
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15n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065601
PNG
(CHEMBL95031 | {(S)-1-[(S)-1-((S)-1-Formyl-2-isobut...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)C(C)C)C=O
Show InChI InChI=1S/C30H40N4O6/c1-20(2)15-25(34-30(39)40-19-23-13-9-6-10-14-23)29(38)33-26(16-22-11-7-5-8-12-22)28(37)32-24(18-35)17-31-27(36)21(3)4/h5-14,18,20-21,24-26H,15-17,19H2,1-4H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/t24-,25-,26-/m0/s1
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18n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055220
PNG
(1-Benzyl-2,3-dioxo-2,3-dihydro-1H-indole-5-carboxy...)
Show SMILES NC(=O)c1ccc2N(Cc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C16H12N2O3/c17-15(20)11-6-7-13-12(8-11)14(19)16(21)18(13)9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,17,20)
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19n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055229
PNG
(1-(3,5-Dimethoxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-...)
Show SMILES COc1cc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)cc(OC)c1
Show InChI InChI=1S/C18H16N2O5/c1-24-12-5-10(6-13(8-12)25-2)9-20-15-4-3-11(17(19)22)7-14(15)16(21)18(20)23/h3-8H,9H2,1-2H3,(H2,19,22)
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25n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055226
PNG
(2,3-Dioxo-1-(3-phenyl-propyl)-2,3-dihydro-1H-indol...)
Show SMILES NC(=O)c1ccc2N(CCCc3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C18H16N2O3/c19-17(22)13-8-9-15-14(11-13)16(21)18(23)20(15)10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,19,22)
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27n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055214
PNG
(1-(3-Methoxy-benzyl)-2,3-dioxo-2,3-dihydro-1H-indo...)
Show SMILES COc1cccc(CN2C(=O)C(=O)c3cc(ccc23)C(N)=O)c1
Show InChI InChI=1S/C17H14N2O4/c1-23-12-4-2-3-10(7-12)9-19-14-6-5-11(16(18)21)8-13(14)15(20)17(19)22/h2-8H,9H2,1H3,(H2,18,21)
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29n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065621
PNG
(CHEMBL94688 | [(S)-1-((S)-1-{(S)-3-Carbamoyl-1-[2-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)\C=C1/CCCOC1=O
Show InChI InChI=1S/C33H42N4O7/c1-22(2)18-27(37-33(42)44-21-24-12-7-4-8-13-24)31(40)36-28(19-23-10-5-3-6-11-23)30(39)35-26(15-16-29(34)38)20-25-14-9-17-43-32(25)41/h3-8,10-13,20,22,26-28H,9,14-19,21H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,37,42)/b25-20+/t26-,27-,28-/m0/s1
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30n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Catalytic rate constant (Kobs/[I]) of the compound was evaluated against human rhinovirus (HRV) serotype 14 3C Protease (3CP)


J Med Chem 41: 2806-18 (1998)


Article DOI: 10.1021/jm980068d
BindingDB Entry DOI: 10.7270/Q29G5KZQ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159357
PNG
(CHEMBL3787132)
Show SMILES CO[C@@H]1CN(C[C@H]1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12)C(=O)C=C |r|
Show InChI InChI=1/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/s2
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32n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159350
PNG
(CHEMBL3785393)
Show SMILES Cn1cc(Nc2nc(OC[C@H]3CN(C[C@@H]3C(F)(F)F)C(=O)C=C)c3cc[nH]c3n2)cn1 |r|
Show InChI InChI=1/C19H20F3N7O2/c1-3-15(30)29-7-11(14(9-29)19(20,21)22)10-31-17-13-4-5-23-16(13)26-18(27-17)25-12-6-24-28(2)8-12/h3-6,8,11,14H,1,7,9-10H2,2H3,(H2,23,25,26,27)/t11-,14+/s2
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35n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
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36n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured against HRV-16 3C protease


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065591
PNG
(((S)-1-{(S)-1-[(S)-1-Formyl-3-(trityl-carbamoyl)-p...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C=O
Show InChI InChI=1S/C47H50N4O6/c1-34(2)30-41(50-46(56)57-33-36-20-10-4-11-21-36)45(55)49-42(31-35-18-8-3-9-19-35)44(54)48-40(32-52)28-29-43(53)51-47(37-22-12-5-13-23-37,38-24-14-6-15-25-38)39-26-16-7-17-27-39/h3-27,32,34,40-42H,28-31,33H2,1-2H3,(H,48,54)(H,49,55)(H,50,56)(H,51,53)/t40-,41-,42-/m0/s1
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40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50055230
PNG
(1-Biphenyl-4-ylmethyl-2,3-dioxo-2,3-dihydro-1H-ind...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc(cc3)-c3ccccc3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H16N2O3/c23-21(26)17-10-11-19-18(12-17)20(25)22(27)24(19)13-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-12H,13H2,(H2,23,26)
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48n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human rhinovirus 3C protease


J Med Chem 39: 5072-82 (1997)


Article DOI: 10.1021/jm960603e
BindingDB Entry DOI: 10.7270/Q2K936MP
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065596
PNG
(((S)-1-{(S)-1-[(S)-1-Formyl-2-(2-oxo-pyrrolidin-1-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN1CCCC1=O)C=O
Show InChI InChI=1S/C30H38N4O6/c1-21(2)16-25(33-30(39)40-20-23-12-7-4-8-13-23)29(38)32-26(17-22-10-5-3-6-11-22)28(37)31-24(19-35)18-34-15-9-14-27(34)36/h3-8,10-13,19,21,24-26H,9,14-18,20H2,1-2H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-/m0/s1
MMDB

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52n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065594
PNG
(((S)-1-{(S)-1-[(S)-1-(tert-Butoxycarbonylamino-met...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C=O
Show InChI InChI=1S/C31H42N4O7/c1-21(2)16-25(35-30(40)41-20-23-14-10-7-11-15-23)28(38)34-26(17-22-12-8-6-9-13-22)27(37)33-24(19-36)18-32-29(39)42-31(3,4)5/h6-15,19,21,24-26H,16-18,20H2,1-5H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t24-,25-,26-/m0/s1
MMDB

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66n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
MMDB

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69n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured against HRV-2 3C protease


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065589
PNG
(CHEMBL95120 | {(S)-1-[(S)-1-((S)-1-Formylaminometh...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC=O)C=O
Show InChI InChI=1S/C27H34N4O6/c1-19(2)13-23(31-27(36)37-17-21-11-7-4-8-12-21)26(35)30-24(14-20-9-5-3-6-10-20)25(34)29-22(16-32)15-28-18-33/h3-12,16,18-19,22-24H,13-15,17H2,1-2H3,(H,28,33)(H,29,34)(H,30,35)(H,31,36)/t22-,23-,24-/m0/s1
MMDB

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73n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50087766
PNG
(1-Oxo-1H-indene-5-carboxylic acid amide | CHEMBL47...)
Show SMILES NC(=O)c1ccc2C(=O)C=Cc2c1 |c:9|
Show InChI InChI=1S/C10H7NO2/c11-10(13)7-1-3-8-6(5-7)2-4-9(8)12/h1-5H,(H2,11,13)
MMDB

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120n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.


J Med Chem 43: 1670-83 (2000)


BindingDB Entry DOI: 10.7270/Q2GX49ST
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065597
PNG
(((S)-1-{(S)-1-[(S)-1-(Methoxycarbonylamino-methyl)...)
Show SMILES COC(=O)NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C28H36N4O7/c1-19(2)14-23(32-28(37)39-18-21-12-8-5-9-13-21)26(35)31-24(15-20-10-6-4-7-11-20)25(34)30-22(17-33)16-29-27(36)38-3/h4-13,17,19,22-24H,14-16,18H2,1-3H3,(H,29,36)(H,30,34)(H,31,35)(H,32,37)/t22-,23-,24-/m0/s1
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132n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065593
PNG
(((S)-1-{(S)-1-[(S)-1-Formyl-2-(2,2,2-trifluoro-ace...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(=O)C(F)(F)F)C=O
Show InChI InChI=1S/C28H33F3N4O6/c1-18(2)13-22(35-27(40)41-17-20-11-7-4-8-12-20)25(38)34-23(14-19-9-5-3-6-10-19)24(37)33-21(16-36)15-32-26(39)28(29,30)31/h3-12,16,18,21-23H,13-15,17H2,1-2H3,(H,32,39)(H,33,37)(H,34,38)(H,35,40)/t21-,22-,23-/m0/s1
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146n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065590
PNG
(((S)-1-{(S)-1-[(S)-1-(Acetylamino-methyl)-2-oxo-et...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CNC(C)=O)C=O
Show InChI InChI=1S/C28H36N4O6/c1-19(2)14-24(32-28(37)38-18-22-12-8-5-9-13-22)27(36)31-25(15-21-10-6-4-7-11-21)26(35)30-23(17-33)16-29-20(3)34/h4-13,17,19,23-25H,14-16,18H2,1-3H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37)/t23-,24-,25-/m0/s1
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160n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound was measured against HRV-89 3C protease


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065587
PNG
(CHEMBL97090 | {(S)-1-[(S)-1-((S)-3-Cyano-1-formyl-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC#N)C=O
Show InChI InChI=1S/C28H34N4O5/c1-20(2)16-24(32-28(36)37-19-22-12-7-4-8-13-22)27(35)31-25(17-21-10-5-3-6-11-21)26(34)30-23(18-33)14-9-15-29/h3-8,10-13,18,20,23-25H,9,14,16-17,19H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t23-,24-,25-/m0/s1
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190n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50087780
PNG
(3-(3-Oxo-3-phenyl-propenyl)-benzamide | CHEMBL2949...)
Show SMILES NC(=O)c1cccc(\C=C\C(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H13NO2/c17-16(19)14-8-4-5-12(11-14)9-10-15(18)13-6-2-1-3-7-13/h1-11H,(H2,17,19)/b10-9+
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400n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
The compound was tested for binding affinity of Human Rhinovirus (HRV) 3C Protease.


J Med Chem 43: 1670-83 (2000)


BindingDB Entry DOI: 10.7270/Q2GX49ST
More data for this
Ligand-Target Pair
Human rhinovirus A protease


(Human rhinovirus B)
BDBM50065600
PNG
(((S)-1-{(S)-1-[(S)-2-(Acetyl-methyl-amino)-1-formy...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN(C)C(C)=O)C=O
Show InChI InChI=1S/C29H38N4O6/c1-20(2)15-25(32-29(38)39-19-23-13-9-6-10-14-23)28(37)31-26(16-22-11-7-5-8-12-22)27(36)30-24(18-34)17-33(4)21(3)35/h5-14,18,20,24-26H,15-17,19H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t24-,25-,26-/m0/s1
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469n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Binding affinity against HRV-14 3C protease.


J Med Chem 41: 2786-805 (1998)


Article DOI: 10.1021/jm980071x
BindingDB Entry DOI: 10.7270/Q2F76BPF
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50159361
PNG
(CHEMBL3787327)
Show SMILES Cn1cc(Nc2nc(OC[C@@H]3CCN(C3)C(=O)C=C)c3cc[nH]c3n2)cn1 |r|
Show InChI InChI=1/C18H21N7O2/c1-3-15(26)25-7-5-12(9-25)11-27-17-14-4-6-19-16(14)22-18(23-17)21-13-8-20-24(2)10-13/h3-4,6,8,10,12H,1,5,7,9,11H2,2H3,(H2,19,21,22,23)/t12-/s2
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590n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed in baculovirus by fluorometric analysis


J Med Chem 59: 2005-24 (2016)


BindingDB Entry DOI: 10.7270/Q2KS6TDD
More data for this
Ligand-Target Pair
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