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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50041345   
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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036694
PNG
((E)-2-Cyano-3-(4-hydroxy-3-methoxy-5-phenylsulfany...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2ccccc2)c1O
Show InChI InChI=1S/C18H16N2O3S/c1-23-16-9-12(7-13(10-19)18(20)22)8-14(17(16)21)11-24-15-5-3-2-4-6-15/h2-9,21H,11H2,1H3,(H2,20,22)/b13-7+
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n/an/a 129n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036698
PNG
((E)-3-[3-(2-Chloro-benzylsulfanylmethyl)-4-hydroxy...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSCc2ccccc2Cl)c1O
Show InChI InChI=1S/C19H17ClN2O3S/c1-25-17-8-12(6-14(9-21)19(22)24)7-15(18(17)23)11-26-10-13-4-2-3-5-16(13)20/h2-8,23H,10-11H2,1H3,(H2,22,24)/b14-6+
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n/an/a 251n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036691
PNG
((E)-3-[3-(Benzothiazol-2-ylsulfanylmethyl)-4-hydro...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O
Show InChI InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
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n/an/a 347n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036688
PNG
(2-[5-((E)-2-Carbamoyl-2-cyano-vinyl)-2-hydroxy-3-m...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2ccccc2C(O)=O)c1O
Show InChI InChI=1S/C19H16N2O5S/c1-26-15-8-11(6-12(9-20)18(21)23)7-13(17(15)22)10-27-16-5-3-2-4-14(16)19(24)25/h2-8,22H,10H2,1H3,(H2,21,23)(H,24,25)/b12-6+
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n/an/a 447n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036679
PNG
((E)-2-Cyano-3-[4-hydroxy-3-methoxy-5-(pyridin-2-yl...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2ccccn2)c1O
Show InChI InChI=1S/C17H15N3O3S/c1-23-14-8-11(6-12(9-18)17(19)22)7-13(16(14)21)10-24-15-4-2-3-5-20-15/h2-8,21H,10H2,1H3,(H2,19,22)/b12-6+
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n/an/a 708n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409736
PNG
(CHEMBL140213)
Show SMILES CC(C)(C)Oc1cc(C=C(C#N)C(N)=S)cc(c1O)C(C)(C)C |w:8.7|
Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)13-8-11(7-12(10-19)16(20)23)9-14(15(13)21)22-18(4,5)6/h7-9,21H,1-6H3,(H2,20,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036686
PNG
((E)-3-(3-Benzylsulfanylmethyl-4,5-dihydroxy-phenyl...)
Show SMILES NC(=O)C(=C\c1cc(O)c(O)c(CSCc2ccccc2)c1)\C#N
Show InChI InChI=1S/C18H16N2O3S/c19-9-14(18(20)23)6-13-7-15(17(22)16(21)8-13)11-24-10-12-4-2-1-3-5-12/h1-8,21-22H,10-11H2,(H2,20,23)/b14-6+
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n/an/a 1.02E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036700
PNG
((E)-3-[3-(Benzooxazol-2-ylsulfanylmethyl)-4-hydrox...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2nc3ccccc3o2)c1O
Show InChI InChI=1S/C19H15N3O4S/c1-25-16-8-11(6-12(9-20)18(21)24)7-13(17(16)23)10-27-19-22-14-4-2-3-5-15(14)26-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
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n/an/a 1.51E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036680
PNG
((E)-2-Cyano-3-(4-hydroxy-3-methoxy-5-p-tolylsulfan...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2ccc(C)cc2)c1O
Show InChI InChI=1S/C19H18N2O3S/c1-12-3-5-16(6-4-12)25-11-15-8-13(7-14(10-20)19(21)23)9-17(24-2)18(15)22/h3-9,22H,11H2,1-2H3,(H2,21,23)/b14-7+
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n/an/a 1.66E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409738
PNG
(CHEMBL141175)
Show SMILES COc1cc(\C=C(\C#N)C(N)=O)cc(CSCc2ccc(Cl)cc2)c1O
Show InChI InChI=1S/C19H17ClN2O3S/c1-25-17-8-13(6-14(9-21)19(22)24)7-15(18(17)23)11-26-10-12-2-4-16(20)5-3-12/h2-8,23H,10-11H2,1H3,(H2,22,24)/b14-6-
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036689
PNG
(2-(4-Hydroxy-3-methoxy-5-phenylsulfanylmethyl-benz...)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#6]-[#16]-c2ccccc2)c1-[#8]
Show InChI InChI=1S/C18H14N2O2S/c1-22-17-9-13(7-14(10-19)11-20)8-15(18(17)21)12-23-16-5-3-2-4-6-16/h2-9,21H,12H2,1H3
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n/an/a 2.51E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409740
PNG
(CHEMBL143805)
Show SMILES Oc1ccc(CNC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)cc1
Show InChI InChI=1S/C17H14N2O4/c18-9-13(7-12-3-6-15(21)16(22)8-12)17(23)19-10-11-1-4-14(20)5-2-11/h1-8,20-22H,10H2,(H,19,23)/b13-7+
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n/an/a 2.88E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4298
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-[(4-nitrophenyl)car...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2ccc(cc2)[N+]([O-])=O)cc1O
Show InChI InChI=1S/C16H10N2O5/c17-9-12(7-10-1-6-14(19)15(20)8-10)16(21)11-2-4-13(5-3-11)18(22)23/h1-8,19-20H/b12-7+
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n/an/a 3.02E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036702
PNG
((E)-3-[3-(2-Acetylamino-phenylsulfanylmethyl)-4-hy...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2ccccc2NC(C)=O)c1O
Show InChI InChI=1S/C20H19N3O4S/c1-12(24)23-16-5-3-4-6-18(16)28-11-15-8-13(7-14(10-21)20(22)26)9-17(27-2)19(15)25/h3-9,25H,11H2,1-2H3,(H2,22,26)(H,23,24)/b14-7+
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n/an/a 3.31E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409735
PNG
(CHEMBL143212)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2cccc3ccccc23)c1O
Show InChI InChI=1S/C22H18N2O3S/c1-27-19-11-14(9-16(12-23)22(24)26)10-17(21(19)25)13-28-20-8-4-6-15-5-2-3-7-18(15)20/h2-11,25H,13H2,1H3,(H2,24,26)/b16-9+
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409737
PNG
(CHEMBL1161236)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#16]-[#6]-[#6](-[#8])=O)c1-[#8]
Show InChI InChI=1S/C13H10N2O4S/c1-19-10-3-8(2-9(5-14)6-15)4-11(13(10)18)20-7-12(16)17/h2-4,18H,7H2,1H3,(H,16,17)
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n/an/a 4.57E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4314
PNG
((2E)-2-(2,3-dihydro-1H-indol-1-ylcarbonyl)-3-(3,4-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)N2CCc3ccccc23)cc1O
Show InChI InChI=1S/C18H14N2O3/c19-11-14(9-12-5-6-16(21)17(22)10-12)18(23)20-8-7-13-3-1-2-4-15(13)20/h1-6,9-10,21-22H,7-8H2/b14-9+
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036697
PNG
((E)-3-[3-(1H-Benzoimidazol-2-ylsulfanylmethyl)-4-h...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2nc3ccccc3[nH]2)c1O
Show InChI InChI=1S/C19H16N4O3S/c1-26-16-8-11(6-12(9-20)18(21)25)7-13(17(16)24)10-27-19-22-14-4-2-3-5-15(14)23-19/h2-8,24H,10H2,1H3,(H2,21,25)(H,22,23)/b12-6+
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n/an/a 6.17E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4301
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide...)
Show SMILES NC(=O)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C10H8N2O3/c11-5-7(10(12)15)3-6-1-2-8(13)9(14)4-6/h1-4,13-14H,(H2,12,15)/b7-3+
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n/an/a 6.46E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036681
PNG
((E)-2-Cyano-3-[3-(4,5-dihydro-thiazol-2-ylsulfanyl...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSC2=NCCS2)c1O |t:16|
Show InChI InChI=1S/C15H15N3O3S2/c1-21-12-6-9(4-10(7-16)14(17)20)5-11(13(12)19)8-23-15-18-2-3-22-15/h4-6,19H,2-3,8H2,1H3,(H2,17,20)/b10-4+
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n/an/a 8.71E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036695
PNG
(2-[5-(2,2-Dicyano-vinyl)-2-hydroxy-3-methoxy-benzy...)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#6]-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8]
Show InChI InChI=1S/C19H14N2O4S/c1-25-16-8-12(6-13(9-20)10-21)7-14(18(16)22)11-26-17-5-3-2-4-15(17)19(23)24/h2-8,22H,11H2,1H3,(H,23,24)
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036687
PNG
((E)-3-(3-Benzylsulfanylmethyl-4-hydroxy-5-methoxy-...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSCc2ccccc2)c1O
Show InChI InChI=1S/C19H18N2O3S/c1-24-17-9-14(7-15(10-20)19(21)23)8-16(18(17)22)12-25-11-13-5-3-2-4-6-13/h2-9,22H,11-12H2,1H3,(H2,21,23)/b15-7+
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4295
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-[(4-methylphenyl)ca...)
Show SMILES Cc1ccc(cc1)C(=O)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C17H13NO3/c1-11-2-5-13(6-3-11)17(21)14(10-18)8-12-4-7-15(19)16(20)9-12/h2-9,19-20H,1H3/b14-8+
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4297
PNG
((2E)-2-[(2-chlorophenyl)carbonyl]-3-(3,4-dihydroxy...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2ccccc2Cl)cc1O
Show InChI InChI=1S/C16H10ClNO3/c17-13-4-2-1-3-12(13)16(21)11(9-18)7-10-5-6-14(19)15(20)8-10/h1-8,19-20H/b11-7+
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4294
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-[(4-fluorophenyl)ca...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2ccc(F)cc2)cc1O
Show InChI InChI=1S/C16H10FNO3/c17-13-4-2-11(3-5-13)16(21)12(9-18)7-10-1-6-14(19)15(20)8-10/h1-8,19-20H/b12-7+
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n/an/a 1.29E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4313
PNG
((2E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCc2ccccc2)cc1O
Show InChI InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
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n/an/a 1.35E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036683
PNG
((E)-3-[3-(5-Chloro-benzothiazol-2-ylsulfanylmethyl...)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(CSc2nc3cc(Cl)ccc3s2)c1O
Show InChI InChI=1S/C19H14ClN3O3S2/c1-26-15-6-10(4-11(8-21)18(22)25)5-12(17(15)24)9-27-19-23-14-7-13(20)2-3-16(14)28-19/h2-7,24H,9H2,1H3,(H2,22,25)/b11-4+
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n/an/a 1.51E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409734
PNG
(CHEMBL1161234)
Show SMILES COc1cc(\C=C(/C#N)C(N)=O)cc(SCCCC(O)=O)c1O
Show InChI InChI=1S/C15H16N2O5S/c1-22-11-6-9(5-10(8-16)15(17)21)7-12(14(11)20)23-4-2-3-13(18)19/h5-7,20H,2-4H2,1H3,(H2,17,21)(H,18,19)/b10-5+
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n/an/a 1.58E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4310
PNG
((2E)-2-cyano-N-cyclohexyl-3-(3,4-dihydroxyphenyl)p...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NC2CCCCC2)cc1O
Show InChI InChI=1S/C16H18N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h6-9,13,19-20H,1-5H2,(H,18,21)/b12-8+
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4293
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphen...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036696
PNG
(2-[4-Hydroxy-3-methoxy-5-(toluene-4-sulfonylmethyl...)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#6]S(=O)(=O)c2ccc(-[#6])cc2)c1-[#8]
Show InChI InChI=1S/C19H16N2O4S/c1-13-3-5-17(6-4-13)26(23,24)12-16-8-14(7-15(10-20)11-21)9-18(25-2)19(16)22/h3-9,22H,12H2,1-2H3
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n/an/a 1.74E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4296
PNG
((2E)-2-benzoyl-3-(3,4-dihydroxyphenyl)prop-2-eneni...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2ccccc2)cc1O
Show InChI InChI=1S/C16H11NO3/c17-10-13(16(20)12-4-2-1-3-5-12)8-11-6-7-14(18)15(19)9-11/h1-9,18-19H/b13-8+
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n/an/a 1.82E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50409732
PNG
(CHEMBL141238)
Show SMILES Cc1cc(C)c(NC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)c(C)c1
Show InChI InChI=1S/C19H18N2O3/c1-11-6-12(2)18(13(3)7-11)21-19(24)15(10-20)8-14-4-5-16(22)17(23)9-14/h4-9,22-23H,1-3H3,(H,21,24)/b15-8+
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n/an/a 2.09E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4306
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2-phenylet...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCc2ccccc2)cc1O
Show InChI InChI=1S/C18H16N2O3/c19-12-15(10-14-6-7-16(21)17(22)11-14)18(23)20-9-8-13-4-2-1-3-5-13/h1-7,10-11,21-22H,8-9H2,(H,20,23)/b15-10+
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n/an/a 2.29E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4316
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,6-dimeth...)
Show SMILES Cc1cccc(C)c1NC(=O)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C18H16N2O3/c1-11-4-3-5-12(2)17(11)20-18(23)14(10-19)8-13-6-7-15(21)16(22)9-13/h3-9,21-22H,1-2H3,(H,20,23)/b14-8+
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n/an/a 3.39E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4303
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-phenylpr...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCCc2ccccc2)cc1O
Show InChI InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+
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n/an/a 3.47E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4299
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-(thiophen-2-ylcarbo...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)c2cccs2)cc1O
Show InChI InChI=1S/C14H9NO3S/c15-8-10(14(18)13-2-1-5-19-13)6-9-3-4-11(16)12(17)7-9/h1-7,16-17H/b10-6+
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n/an/a 3.47E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4302
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[(1R)-1-phe...)
Show SMILES C[C@@H](NC(=O)C(=C\c1ccc(O)c(O)c1)\C#N)c1ccccc1 |r|
Show InChI InChI=1S/C18H16N2O3/c1-12(14-5-3-2-4-6-14)20-18(23)15(11-19)9-13-7-8-16(21)17(22)10-13/h2-10,12,21-22H,1H3,(H,20,23)/b15-9+/t12-/m1/s1
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n/an/a 3.72E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4304
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)Nc2ccccc2)cc1O
Show InChI InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+
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n/an/a 4.17E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4300
PNG
((2E)-3-(3,4-dihydroxyphenyl)-2-[(2,4,6-trimethylph...)
Show SMILES Cc1cc(C)c(C(=O)C(=Cc2ccc(O)c(O)c2)C#N)c(C)c1 |w:9.9|
Show InChI InChI=1S/C19H17NO3/c1-11-6-12(2)18(13(3)7-11)19(23)15(10-20)8-14-4-5-16(21)17(22)9-14/h4-9,21-22H,1-3H3
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n/an/a 5.01E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4307
PNG
((2E)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dihydroxyph...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1O
Show InChI InChI=1S/C16H11ClN2O3/c17-12-3-1-2-4-13(12)19-16(22)11(9-18)7-10-5-6-14(20)15(21)8-10/h1-8,20-21H,(H,19,22)/b11-7+
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n/an/a 5.75E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036684
PNG
(2-(3,4-Dihydroxy-5-methyl-benzylidene)-malononitri...)
Show SMILES [#6]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#8])c1-[#8]
Show InChI InChI=1S/C11H8N2O2/c1-7-2-8(3-9(5-12)6-13)4-10(14)11(7)15/h2-4,14-15H,1H3
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n/an/a 5.89E+4n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50036699
PNG
(2-(4-Hydroxy-3-methoxy-5-methyl-benzylidene)-malon...)
Show SMILES [#6]-[#8]-c1cc(\[#6]=[#6](/C#N)C#N)cc(-[#6])c1-[#8]
Show InChI InChI=1S/C12H10N2O2/c1-8-3-9(4-10(6-13)7-14)5-11(16-2)12(8)15/h3-5,15H,1-2H3
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n/an/a 1.12E+5n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4312
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(2,4-dimeth...)
Show SMILES COc1ccc(NC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)c(OC)c1
Show InChI InChI=1S/C18H16N2O5/c1-24-13-4-5-14(17(9-13)25-2)20-18(23)12(10-19)7-11-3-6-15(21)16(22)8-11/h3-9,21-22H,1-2H3,(H,20,23)/b12-7+
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n/an/a 1.66E+5n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4309
PNG
(Tyrphostin deriv. 58 | ethyl 2-[(2E)-2-cyano-3-(3,...)
Show SMILES CCOC(=O)C(Cc1ccccc1)NC(=O)C(=C\c1ccc(O)c(O)c1)\C#N
Show InChI InChI=1S/C21H20N2O5/c1-2-28-21(27)17(11-14-6-4-3-5-7-14)23-20(26)16(13-22)10-15-8-9-18(24)19(25)12-15/h3-10,12,17,24-25H,2,11H2,1H3,(H,23,26)/b16-10+
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n/an/a 3.31E+5n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM4308
PNG
((2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbu...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCCCc2ccccc2)cc1O
Show InChI InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)/b17-12+
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n/an/a 5.01E+5n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity tested against protein kinase HER-2


J Med Chem 46: 4657-68 (2003)


Article DOI: 10.1021/jm030065n
BindingDB Entry DOI: 10.7270/Q2N58NKR
More data for this
Ligand-Target Pair