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Compile Data Set for Download or QSAR

Found 1426 hits with Last Name = 'smaill' and Initial = 'jb'   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205450
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O4/c1-27-18-15-12(6-14(20)16(18)22-5-4-10(7-21)8-22)17(24)13(19(25)26)9-23(15)11-2-3-11/h6,9-11H,2-5,7-8,21H2,1H3,(H,25,26)/t10-/m0/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205452
PNG
(7-(3-(aminomethyl)-3-ethylazetidin-1-yl)-1-cyclopr...)
Show SMILES CCC1(CN)CN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O3/c1-3-20(8-22)9-23(10-20)17-11(2)16-13(6-15(17)21)18(25)14(19(26)27)7-24(16)12-4-5-12/h6-7,12H,3-5,8-10,22H2,1-2H3,(H,26,27)
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4.50E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205465
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O3/c1-10-17-14(19(25)15(20(26)27)9-24(17)13-3-4-13)7-16(21)18(10)23-6-5-12(8-23)11(2)22/h7,9,11-13H,3-6,8,22H2,1-2H3,(H,26,27)/t11-,12+/m0/s1
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5.10E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205451
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@H](C)N
Show InChI InChI=1S/C20H25N3O4/c1-11(21)12-7-8-22(9-12)16-6-5-14-17(19(16)27-2)23(13-3-4-13)10-15(18(14)24)20(25)26/h5-6,10-13H,3-4,7-9,21H2,1-2H3,(H,25,26)/t11-,12+/m0/s1
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6.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205466
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@@H](CN)C1
Show InChI InChI=1S/C19H23N3O4/c1-26-18-15(21-7-6-11(8-20)9-21)5-4-13-16(18)22(12-2-3-12)10-14(17(13)23)19(24)25/h4-5,10-12H,2-3,6-9,20H2,1H3,(H,24,25)/t11-/m0/s1
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6.40E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205457
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES C[C@H](NCCC#N)[C@@H]1CCN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O3/c1-13-20-17(22(29)18(23(30)31)12-28(20)16-4-5-16)10-19(24)21(13)27-9-6-15(11-27)14(2)26-8-3-7-25/h10,12,14-16,26H,3-6,8-9,11H2,1-2H3,(H,30,31)/t14-,15+/m0/s1
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7.20E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205453
PNG
(7-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-1-cycl...)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C20H24FN3O4/c1-10(22)11-5-6-23(8-11)17-15(21)7-13-16(19(17)28-2)24(12-3-4-12)9-14(18(13)25)20(26)27/h7,9-12H,3-6,8,22H2,1-2H3,(H,26,27)/t10-,11+/m0/s1
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8.50E+4n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM21690
PNG
(1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...)
Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205446
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@H](C)NCCC#N
Show InChI InChI=1S/C23H28N4O4/c1-14(25-10-3-9-24)15-8-11-26(12-15)19-7-6-17-20(22(19)31-2)27(16-4-5-16)13-18(21(17)28)23(29)30/h6-7,13-16,25H,3-5,8,10-12H2,1-2H3,(H,29,30)/t14-,15+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205447
PNG
(10-((R)-3-((S)-1-aminoethyl)pyrrolidin-1-yl)-9-flu...)
Show SMILES C[C@H](N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:17.19|
Show InChI InChI=1S/C19H22FN3O4/c1-9-8-27-18-15-12(17(24)13(19(25)26)7-23(9)15)5-14(20)16(18)22-4-3-11(6-22)10(2)21/h5,7,9-11H,3-4,6,8,21H2,1-2H3,(H,25,26)/t9?,10-,11+/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205461
PNG
((S)-7-(3-((2-cyanoethylamino)methyl)pyrrolidin-1-y...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@@H](CNCCC#N)C1
Show InChI InChI=1S/C22H26N4O4/c1-30-21-18(25-10-7-14(12-25)11-24-9-2-8-23)6-5-16-19(21)26(15-3-4-15)13-17(20(16)27)22(28)29/h5-6,13-15,24H,2-4,7,9-12H2,1H3,(H,28,29)/t14-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205459
PNG
((S)-7-(3-(aminomethyl)pyrrolidin-1-yl)-1-cycloprop...)
Show SMILES COc1c(N2CC[C@@H](CNCCC#N)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O4/c1-31-21-18-15(20(28)16(22(29)30)12-27(18)14-3-4-14)9-17(23)19(21)26-8-5-13(11-26)10-25-7-2-6-24/h9,12-14,25H,2-5,7-8,10-11H2,1H3,(H,29,30)/t13-/m0/s1
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1.06E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205455
PNG
(7-(3-(aminomethyl)-3-methylazetidin-1-yl)-1-cyclop...)
Show SMILES Cc1c(N2CC(C)(CN)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C19H22FN3O3/c1-10-15-12(5-14(20)16(10)22-8-19(2,7-21)9-22)17(24)13(18(25)26)6-23(15)11-3-4-11/h5-6,11H,3-4,7-9,21H2,1-2H3,(H,25,26)
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1.12E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205463
PNG
(7-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolidi...)
Show SMILES COc1c(N2CC[C@H](C2)[C@H](C)NCCC#N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O4/c1-13(26-8-3-7-25)14-6-9-27(11-14)20-18(24)10-16-19(22(20)32-2)28(15-4-5-15)12-17(21(16)29)23(30)31/h10,12-15,26H,3-6,8-9,11H2,1-2H3,(H,30,31)/t13-,14+/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205449
PNG
(10-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-y...)
Show SMILES CC1COc2c(N3CC[C@H](C3)[C@@H](N)CC#N)c(F)cc3c2n1cc(C(O)=O)c3=O |w:1.0|
Show InChI InChI=1S/C20H21FN4O4/c1-10-9-29-19-16-12(18(26)13(20(27)28)8-25(10)16)6-14(21)17(19)24-5-3-11(7-24)15(23)2-4-22/h6,8,10-11,15H,2-3,5,7,9,23H2,1H3,(H,27,28)/t10?,11-,15+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205458
PNG
(7-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-yl...)
Show SMILES COc1c(ccc2c1n(cc(C(O)=O)c2=O)C1CC1)N1CC[C@H](C1)[C@@H](N)CC#N
Show InChI InChI=1S/C21H24N4O4/c1-29-20-17(24-9-7-12(10-24)16(23)6-8-22)5-4-14-18(20)25(13-2-3-13)11-15(19(14)26)21(27)28/h4-5,11-13,16H,2-3,6-7,9-10,23H2,1H3,(H,27,28)/t12-,16+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205454
PNG
(10-((R)-3-((S)-2-cyano-1-(methylamino)ethyl)pyrrol...)
Show SMILES CN[C@@H](CC#N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:20.22|
Show InChI InChI=1S/C21H23FN4O4/c1-11-10-30-20-17-13(19(27)14(21(28)29)9-26(11)17)7-15(22)18(20)25-6-4-12(8-25)16(24-2)3-5-23/h7,9,11-12,16,24H,3-4,6,8,10H2,1-2H3,(H,28,29)/t11?,12-,16+/m1/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205464
PNG
(7-((R)-3-((S)-1-amino-2-cyanoethyl)pyrrolidin-1-yl...)
Show SMILES COc1c(N2CC[C@H](C2)[C@@H](N)CC#N)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C21H23FN4O4/c1-30-20-17-13(19(27)14(21(28)29)10-26(17)12-2-3-12)8-15(22)18(20)25-7-5-11(9-25)16(24)4-6-23/h8,10-12,16H,2-5,7,9,24H2,1H3,(H,28,29)/t11-,16+/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205448
PNG
(7-(3-((2-cyanoethylamino)methyl)-3-ethylazetidin-1...)
Show SMILES CCC1(CNCCC#N)CN(C1)c1c(F)cc2c(c1C)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C23H27FN4O3/c1-3-23(11-26-8-4-7-25)12-27(13-23)20-14(2)19-16(9-18(20)24)21(29)17(22(30)31)10-28(19)15-5-6-15/h9-10,15,26H,3-6,8,11-13H2,1-2H3,(H,30,31)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205467
PNG
(7-(3-((2-cyanoethylamino)methyl)-3-methylazetidin-...)
Show SMILES Cc1c(N2CC(C)(CNCCC#N)C2)c(F)cc2c1n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O3/c1-13-18-15(20(28)16(21(29)30)9-27(18)14-4-5-14)8-17(23)19(13)26-11-22(2,12-26)10-25-7-3-6-24/h8-9,14,25H,3-5,7,10-12H2,1-2H3,(H,29,30)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50131445
PNG
((3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)...)
Show SMILES COC(=O)c1cn2[C@@H](C)COc3c(N4CCN(C)CC4)c(F)cc(c23)c1=O
Show InChI InChI=1S/C19H22FN3O4/c1-11-10-27-18-15-12(17(24)13(9-23(11)15)19(25)26-3)8-14(20)16(18)22-6-4-21(2)5-7-22/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205462
PNG
(1-cyclopropyl-6-fluoro-8-methoxy-7-((R)-3-((S)-1-(...)
Show SMILES CN[C@@H](C)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C21H26FN3O4/c1-11(23-2)12-6-7-24(9-12)18-16(22)8-14-17(20(18)29-3)25(13-4-5-13)10-15(19(14)26)21(27)28/h8,10-13,23H,4-7,9H2,1-3H3,(H,27,28)/t11-,12+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205456
PNG
(10-((R)-3-((S)-1-(2-cyanoethylamino)ethyl)pyrrolid...)
Show SMILES C[C@H](NCCC#N)[C@@H]1CCN(C1)c1c(F)cc2c3c1OCC(C)n3cc(C(O)=O)c2=O |w:21.23|
Show InChI InChI=1S/C22H25FN4O4/c1-12-11-31-21-18-15(20(28)16(22(29)30)10-27(12)18)8-17(23)19(21)26-7-4-14(9-26)13(2)25-6-3-5-24/h8,10,12-14,25H,3-4,6-7,9,11H2,1-2H3,(H,29,30)/t12?,13-,14+/m0/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50205460
PNG
(7-((R)-3-((S)-2-cyano-1-(methylamino)ethyl)pyrroli...)
Show SMILES CN[C@@H](CC#N)[C@@H]1CCN(C1)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1
Show InChI InChI=1S/C22H25FN4O4/c1-25-17(5-7-24)12-6-8-26(10-12)19-16(23)9-14-18(21(19)31-2)27(13-3-4-13)11-15(20(14)28)22(29)30/h9,11-13,17,25H,3-6,8,10H2,1-2H3,(H,29,30)/t12-,17+/m1/s1
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]dofetilide from human ERG by fliter binding assay


Bioorg Med Chem Lett 17: 2150-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.090
BindingDB Entry DOI: 10.7270/Q2GM86Z7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50087082
PNG
(CHEMBL417478 | N-[4-(3-Chloro-4-fluoro-phenylamino...)
Show SMILES Fc1ccc(Nc2ncnc3cc(\C=C\CCN4CCOCC4)c(NC(=O)C=C)nc23)cc1Cl
Show InChI InChI=1S/C24H24ClFN6O2/c1-2-21(33)30-23-16(5-3-4-8-32-9-11-34-12-10-32)13-20-22(31-23)24(28-15-27-20)29-17-6-7-19(26)18(25)14-17/h2-3,5-7,13-15H,1,4,8-12H2,(H,27,28,29)(H,30,31,33)/b5-3+
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n/an/a 0.160n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by imm...


J Med Chem 43: 1380-97 (2001)


BindingDB Entry DOI: 10.7270/Q2H13179
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4780
PNG
(4-Anilinopyrido[3,4-d]pyrimidine 7 | N-[4-(3-Bromo...)
Show SMILES CN(C(=O)C=C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1
Show InChI InChI=1S/C17H14BrN5O/c1-3-16(24)23(2)15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-4-5-11(18)7-12/h3-10H,1H2,2H3,(H,20,21,22)
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n/an/a 0.170n/an/an/an/a7.425



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4566
PNG
(4-anilinoquinazoline deriv. 1 | CHEMBL91867 | N-{4...)
Show SMILES CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
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n/an/a 0.200n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077239
PNG
(CHEMBL52913 | N-[4-(3-Chloro-phenylamino)-quinazol...)
Show SMILES Clc1cccc(Nc2ncnc3cc(NC(=O)C=C)ccc23)c1
Show InChI InChI=1S/C17H13ClN4O/c1-2-16(23)21-13-6-7-14-15(9-13)19-10-20-17(14)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 0.25n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Fibroblast growth factor receptor 1


(Homo sapiens (Human))
BDBM50260190
PNG
(CHEMBL4100258)
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n/an/a 0.280n/an/an/an/an/an/a



Guangzhou Institutes of Biomedicine and Health

Curated by ChEMBL




Eur J Med Chem 135: 531-543 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.049
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50182693
PNG
(CHEMBL203644 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
Show InChI InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)
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n/an/a 0.300n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4791
PNG
((2E)-3-({4-[(3-bromophenyl)amino]quinazolin-6-yl}c...)
Show SMILES OC(=O)\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H13BrN4O3/c19-11-2-1-3-12(8-11)23-18-14-9-13(4-5-15(14)20-10-21-18)22-16(24)6-7-17(25)26/h1-10H,(H,22,24)(H,25,26)(H,20,21,23)/b7-6+
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n/an/a 0.370n/an/an/an/a7.425



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077247
PNG
(CHEMBL51741 | N-[4-(6-Bromo-2,3-dihydro-indol-1-yl...)
Show SMILES Brc1ccc2CCN(c2c1)c1ncnc2ccc(NC(=O)C=C)cc12
Show InChI InChI=1S/C19H15BrN4O/c1-2-18(25)23-14-5-6-16-15(10-14)19(22-11-21-16)24-8-7-12-3-4-13(20)9-17(12)24/h2-6,9-11H,1,7-8H2,(H,23,25)
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n/an/a 0.400n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077244
PNG
(CHEMBL31815 | N-(4-m-Tolylamino-quinazolin-6-yl)-a...)
Show SMILES Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C18H16N4O/c1-3-17(23)21-14-7-8-16-15(10-14)18(20-11-19-16)22-13-6-4-5-12(2)9-13/h3-11H,1H2,2H3,(H,21,23)(H,19,20,22)
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n/an/a 0.420n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077244
PNG
(CHEMBL31815 | N-(4-m-Tolylamino-quinazolin-6-yl)-a...)
Show SMILES Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C18H16N4O/c1-3-17(23)21-14-7-8-16-15(10-14)18(20-11-19-16)22-13-6-4-5-12(2)9-13/h3-11H,1H2,2H3,(H,21,23)(H,19,20,22)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer by EGFR enzyme prepared from human A431 carcinoma cell vesicles by imm...


J Med Chem 43: 1380-97 (2001)


BindingDB Entry DOI: 10.7270/Q2H13179
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4808
PNG
(4-Anilinopyrido[3,4-d]pyrimidine 35 | N-(3-Bromoph...)
Show SMILES Brc1cccc(Nc2ncnc3cnc(cc23)S(=O)(=O)C=C)c1
Show InChI InChI=1S/C15H11BrN4O2S/c1-2-23(21,22)14-7-12-13(8-17-14)18-9-19-15(12)20-11-5-3-4-10(16)6-11/h2-9H,1H2,(H,18,19,20)
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n/an/a 0.430n/an/an/an/an/an/a



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4798
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-N...)
Show SMILES CN(C)CCCNC(=O)\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C23H25BrN6O2/c1-30(2)12-4-11-25-21(31)9-10-22(32)28-18-7-8-20-19(14-18)23(27-15-26-20)29-17-6-3-5-16(24)13-17/h3,5-10,13-15H,4,11-12H2,1-2H3,(H,25,31)(H,28,32)(H,26,27,29)/b10-9+
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n/an/a 0.440n/an/an/an/an/an/a



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077233
PNG
(CHEMBL443523 | N-(4-(3-bromophenylamino) quinazoli...)
Show SMILES Brc1cccc(Nc2ncnc3cc(NC(=O)C=C)ccc23)c1
Show InChI InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-14-15(9-13)19-10-20-17(14)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
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n/an/a 0.450n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077236
PNG
(CHEMBL54088 | N-(4-m-Tolylamino-pyrido[3,4-d]pyrim...)
Show SMILES Cc1cccc(Nc2ncnc3cnc(NC(=O)C=C)cc23)c1
Show InChI InChI=1S/C17H15N5O/c1-3-16(23)22-15-8-13-14(9-18-15)19-10-20-17(13)21-12-6-4-5-11(2)7-12/h3-10H,1H2,2H3,(H,18,22,23)(H,19,20,21)
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n/an/a 0.480n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4783
PNG
((2E)-N-[4-(3-Bromoanilino)pyrido[3,4-d]pyrimidin-6...)
Show SMILES C\C=C\C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
Show InChI InChI=1S/C17H14BrN5O/c1-2-4-16(24)23-15-8-13-14(9-19-15)20-10-21-17(13)22-12-6-3-5-11(18)7-12/h2-10H,1H3,(H,19,23,24)(H,20,21,22)/b4-2+
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n/an/a 0.5n/an/an/an/a7.425



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4


(Homo sapiens (Human))
BDBM50182693
PNG
(CHEMBL203644 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
Show InChI InChI=1S/C17H11ClFN5O/c1-2-3-16(25)24-15-7-11-14(8-20-15)21-9-22-17(11)23-10-4-5-13(19)12(18)6-10/h4-9H,1H3,(H,20,24,25)(H,21,22,23)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182684
PNG
(CHEMBL437890 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Br)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23BrFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50182697
PNG
(CHEMBL203599 | N-[4-[(3-chloro-4-fluorophenyl)amin...)
Show SMILES CN1CCN(CCC#CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cn2)CC1
Show InChI InChI=1S/C23H23ClFN7O/c1-31-8-10-32(11-9-31)7-3-2-4-22(33)30-21-13-17-20(14-26-21)27-15-28-23(17)29-16-5-6-19(25)18(24)12-16/h5-6,12-15H,3,7-11H2,1H3,(H,26,30,33)(H,27,28,29)
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Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50182688
PNG
(CHEMBL204638 | N-[4-[(3-bromo-4-fluorophenyl)amino...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)C#CCCN4CCOCC4)cc23)cc1Br
Show InChI InChI=1S/C22H20BrFN6O2/c23-17-11-15(4-5-18(17)24)28-22-16-12-20(25-13-19(16)26-14-27-22)29-21(31)3-1-2-6-30-7-9-32-10-8-30/h4-5,11-14H,2,6-10H2,(H,25,29,31)(H,26,27,28)
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n/an/a 0.5n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of HER stimulated human erbB autophosphorylation in MDA-MB-453 cells


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50077246
PNG
(CHEMBL49986 | N-[4-(3-Bromo-phenylamino)-pyrido[4,...)
Show SMILES Brc1cccc(Nc2ncnc3cc(NC(=O)C=C)ncc23)c1
Show InChI InChI=1S/C16H12BrN5O/c1-2-15(23)22-14-7-13-12(8-18-14)16(20-9-19-13)21-11-5-3-4-10(17)6-11/h2-9H,1H2,(H,18,22,23)(H,19,20,21)
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n/an/a 0.540n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of phosphorylation of glutamic acid/tyrosine random copolymer by isolated epidermal growth factor receptor (EGFR)


J Med Chem 42: 1803-15 (1999)


Article DOI: 10.1021/jm9806603
BindingDB Entry DOI: 10.7270/Q2B56HZG
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4596
PNG
((2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}bu...)
Show SMILES C\C=C\C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
Show InChI InChI=1S/C18H15BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h2-11H,1H3,(H,22,24)(H,20,21,23)/b4-2+
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n/an/a 0.550n/an/an/an/a7.425



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4802
PNG
((2E)-N-{4-[(3-bromophenyl)amino]pyrido[3,4-d]pyrim...)
Show SMILES Brc1cccc(Nc2ncnc3cnc(NC(=O)\C=C\C(=O)NCCCn4ccnc4)cc23)c1
Show InChI InChI=1S/C23H21BrN8O2/c24-16-3-1-4-17(11-16)30-23-18-12-20(27-13-19(18)28-14-29-23)31-22(34)6-5-21(33)26-7-2-9-32-10-8-25-15-32/h1,3-6,8,10-15H,2,7,9H2,(H,26,33)(H,27,31,34)(H,28,29,30)/b6-5+
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n/an/a 0.560n/an/an/an/an/an/a



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50182689
PNG
(CHEMBL378144 | N-[4-[(3-bromophenyl)amino]pyrido[3...)
Show SMILES Brc1cccc(Nc2ncnc3cnc(NC(=O)C#C)cc23)c1
Show InChI InChI=1S/C16H10BrN5O/c1-2-15(23)22-14-7-12-13(8-18-14)19-9-20-16(12)21-11-5-3-4-10(17)6-11/h1,3-9H,(H,18,22,23)(H,19,20,21)
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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
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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n/an/a 0.600n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA


J Med Chem 49: 1475-85 (2006)


Article DOI: 10.1021/jm050936o
BindingDB Entry DOI: 10.7270/Q2ZS2X96
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4804
PNG
((2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]pyrido[3...)
Show SMILES Fc1ccc(Nc2ncnc3cnc(NC(=O)\C=C\C(=O)NCCCN4CCOCC4)cc23)cc1Cl
Show InChI InChI=1S/C24H25ClFN7O3/c25-18-12-16(2-3-19(18)26)31-24-17-13-21(28-14-20(17)29-15-30-24)32-23(35)5-4-22(34)27-6-1-7-33-8-10-36-11-9-33/h2-5,12-15H,1,6-11H2,(H,27,34)(H,28,32,35)(H,29,30,31)/b5-4+
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n/an/a 0.610n/an/an/an/an/an/a



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM4785
PNG
((2Z)-N-[4-(3-Bromoanilino)-6-pyrido[3,4-d]pyrimidi...)
Show SMILES Cl\C=C/C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
Show InChI InChI=1S/C16H11BrClN5O/c17-10-2-1-3-11(6-10)22-16-12-7-14(23-15(24)4-5-18)19-8-13(12)20-9-21-16/h1-9H,(H,19,23,24)(H,20,21,22)/b5-4-
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n/an/a 0.690n/an/an/an/a7.425



University of Auckland



Assay Description
Enzyme assays for IC50 determinations were performed in 96-well filter plates. IC50 is the inhibitor concentration which inhibits 50% of kinase activ...


J Med Chem 44: 429-40 (2001)


Article DOI: 10.1016/j.bmcl.2006.07.014
BindingDB Entry DOI: 10.7270/Q2HX19WB
More data for this
Ligand-Target Pair
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