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Compile Data Set for Download or QSAR

Found 248 hits with Last Name = 'kamath' and Initial = 's'   
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
Epidermal growth factor receptor


(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 398n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 501n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 617n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 646n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 708n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 708n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 891n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 1.00E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 1.26E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409861
PNG
(CHEMBL129486)
Show SMILES Oc1nc(S)sc1NS(=O)(=O)c1ccc(cc1)-c1ncccn1
Show InChI InChI=1S/C13H10N4O3S3/c18-11-12(22-13(21)16-11)17-23(19,20)9-4-2-8(3-5-9)10-14-6-1-7-15-10/h1-7,17-18H,(H,16,21)
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n/an/a 1.41E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA strand transfer by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
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
Epidermal growth factor receptor


(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 1.70E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 1.74E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 2.09E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 2.51E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 3.02E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 3.39E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409842
PNG
(CHEMBL340697)
Show SMILES Cc1csc2ncn3c(NS(=O)(=O)c4cc(C)c(Cl)cc4S)nnc3c12
Show InChI InChI=1S/C15H12ClN5O2S3/c1-7-3-11(10(24)4-9(7)16)26(22,23)20-15-19-18-13-12-8(2)5-25-14(12)17-6-21(13)15/h3-6,24H,1-2H3,(H,19,20)
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n/an/a 3.47E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA strand transfer by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409868
PNG
(CHEMBL130024)
Show SMILES Cc1cc(c(S)cc1Cl)S(=O)(=O)NC(Nc1ccc(Cl)cc1)=NN |w:22.24|
Show InChI InChI=1S/C14H14Cl2N4O2S2/c1-8-6-13(12(23)7-11(8)16)24(21,22)20-14(19-17)18-10-4-2-9(15)3-5-10/h2-7,23H,17H2,1H3,(H2,18,19,20)
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA strand transfer by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409868
PNG
(CHEMBL130024)
Show SMILES Cc1cc(c(S)cc1Cl)S(=O)(=O)NC(Nc1ccc(Cl)cc1)=NN |w:22.24|
Show InChI InChI=1S/C14H14Cl2N4O2S2/c1-8-6-13(12(23)7-11(8)16)24(21,22)20-14(19-17)18-10-4-2-9(15)3-5-10/h2-7,23H,17H2,1H3,(H2,18,19,20)
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n/an/a 3.55E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409842
PNG
(CHEMBL340697)
Show SMILES Cc1csc2ncn3c(NS(=O)(=O)c4cc(C)c(Cl)cc4S)nnc3c12
Show InChI InChI=1S/C15H12ClN5O2S3/c1-7-3-11(10(24)4-9(7)16)26(22,23)20-15-19-18-13-12-8(2)5-25-14(12)17-6-21(13)15/h3-6,24H,1-2H3,(H,19,20)
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n/an/a 3.63E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409877
PNG
(CHEMBL338228)
Show SMILES Cc1ccc(cc1)-n1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
Show InChI InChI=1S/C22H17Cl2N5O3S2/c1-13-2-8-16(9-3-13)29-12-25-27-22(29)28-34(31,32)20-10-17(18(24)11-19(20)33)21(30)26-15-6-4-14(23)5-7-15/h2-12,33H,1H3,(H,26,30)(H,27,28)
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n/an/a 3.98E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA strand transfer by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409877
PNG
(CHEMBL338228)
Show SMILES Cc1ccc(cc1)-n1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(Cl)cc2)c(Cl)cc1S
Show InChI InChI=1S/C22H17Cl2N5O3S2/c1-13-2-8-16(9-3-13)29-12-25-27-22(29)28-34(31,32)20-10-17(18(24)11-19(20)33)21(30)26-15-6-4-14(23)5-7-15/h2-12,33H,1H3,(H,26,30)(H,27,28)
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n/an/a 3.98E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409873
PNG
(CHEMBL129147)
Show SMILES Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
Show InChI InChI=1S/C18H17ClN6O2S2/c1-8-4-12-13(5-9(8)2)25-17(21-12)22-16(20)23-18(25)24-29(26,27)15-6-10(3)11(19)7-14(15)28/h4-7,28H,1-3H3,(H3,20,21,22,23,24)
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n/an/a 4.27E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against DNA strand transfer by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(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 4.47E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50035468
PNG
(4-(4-Hydroxy-9,10-dioxo-9,10-dihydro-anthracen-1-y...)
Show SMILES OCCN(CCO)S(=O)(=O)c1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1
Show InChI InChI=1S/C24H22N2O7S/c27-13-11-26(12-14-28)34(32,33)16-7-5-15(6-8-16)25-19-9-10-20(29)22-21(19)23(30)17-3-1-2-4-18(17)24(22)31/h1-10,25,27-29H,11-14H2
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n/an/a 5.01E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(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 5.01E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 5.13E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Epidermal growth factor receptor


(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 5.25E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409873
PNG
(CHEMBL129147)
Show SMILES Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
Show InChI InChI=1S/C18H17ClN6O2S2/c1-8-4-12-13(5-9(8)2)25-17(21-12)22-16(20)23-18(25)24-29(26,27)15-6-10(3)11(19)7-14(15)28/h4-7,28H,1-3H3,(H3,20,21,22,23,24)
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(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 5.89E+3n/an/an/an/an/an/a



University of Tennessee Health Sciences Center

Curated by ChEMBL


Assay Description
Inhibitory activity against epidermal growth factor receptor (EGFR)


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
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409838
PNG
(CHEMBL127330)
Show SMILES Sc1cc(Cl)c(cc1S(=O)(=O)Nc1nncn1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H15Cl2N5O3S2/c22-13-6-8-15(9-7-13)28-12-24-26-21(28)27-33(30,31)19-10-16(17(23)11-18(19)32)20(29)25-14-4-2-1-3-5-14/h1-12,32H,(H,25,29)(H,26,27)
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n/an/a 6.03E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 integrase


(Human immunodeficiency virus 1)
BDBM50409850
PNG
(CHEMBL128376)
Show SMILES Cc1ccc(cc1)-n1cnnc1NS(=O)(=O)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1S
Show InChI InChI=1S/C22H18ClN5O3S2/c1-14-7-9-16(10-8-14)28-13-24-26-22(28)27-33(30,31)20-11-17(18(23)12-19(20)32)21(29)25-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,25,29)(H,26,27)
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n/an/a 6.03E+3n/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Inhibitory activity against 3' processing by HIV integrase


J Med Chem 47: 385-99 (2004)


Article DOI: 10.1021/jm030378i
BindingDB Entry DOI: 10.7270/Q2M61MFX
More data for this
Ligand-Target Pair
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