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Compile Data Set for Download or QSAR

Found 55 hits with Last Name = 'li' and Initial = 'lt'   
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
Lysine-specific demethylase 4B


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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3.00E+3n/an/an/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4B (1 to 348 aa) expressed in Escherichia coli using H3K9me3 peptide as substrate after 30 mins by dou...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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5.50E+3n/an/an/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4A (1 to 347 aa) expressed in Escherichia coli using H3K9me3 peptide as substrate after 30 mins by dou...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223090
PNG
(3-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES OCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C17H11ClFN3O/c18-14-9-12(4-5-15(14)19)22-17-13-8-11(2-1-7-23)3-6-16(13)20-10-21-17/h3-6,8-10,23H,7H2,(H,20,21,22)
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n/an/a 14n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
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 23n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50095259
PNG
((6,7-Dimethoxy-quinazolin-4-yl)-(3-ethynyl-phenyl)...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OC
Show InChI InChI=1S/C18H15N3O2/c1-4-12-6-5-7-13(8-12)21-18-14-9-16(22-2)17(23-3)10-15(14)19-11-20-18/h1,5-11H,2-3H3,(H,19,20,21)
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n/an/a 29n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5447
PNG
(CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...)
Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
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n/an/a 39n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223084
PNG
(CHEMBL251498 | N-(3-chloro-4-fluorophenyl)-6-(3-mo...)
Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#CCN2CCOCC2)cc1Cl
Show InChI InChI=1S/C21H18ClFN4O/c22-18-13-16(4-5-19(18)23)26-21-17-12-15(3-6-20(17)24-14-25-21)2-1-7-27-8-10-28-11-9-27/h3-6,12-14H,7-11H2,(H,24,25,26)
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n/an/a 50n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223082
PNG
(CHEMBL251700 | N-(3-chloro-4-fluorophenyl)-6-(3-(p...)
Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#CCN2CCCCC2)cc1Cl
Show InChI InChI=1S/C22H20ClFN4/c23-19-14-17(7-8-20(19)24)27-22-18-13-16(6-9-21(18)25-15-26-22)5-4-12-28-10-2-1-3-11-28/h6-9,13-15H,1-3,10-12H2,(H,25,26,27)
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n/an/a 89n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223095
PNG
(4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES CC(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 |w:1.1|
Show InChI InChI=1S/C18H13ClFN3O/c1-11(24)2-3-12-4-7-17-14(8-12)18(22-10-21-17)23-13-5-6-16(20)15(19)9-13/h4-11,24H,1H3,(H,21,22,23)
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n/an/a 95n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223092
PNG
(5-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES OCCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C19H15ClFN3O/c20-16-11-14(6-7-17(16)21)24-19-15-10-13(4-2-1-3-9-25)5-8-18(15)22-12-23-19/h5-8,10-12,25H,1,3,9H2,(H,22,23,24)
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n/an/a 114n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223085
PNG
(CHEMBL249509 | N-(3-chloro-4-fluorophenyl)-6-ethyn...)
Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#C)cc1Cl
Show InChI InChI=1S/C16H9ClFN3/c1-2-10-3-6-15-12(7-10)16(20-9-19-15)21-11-4-5-14(18)13(17)8-11/h1,3-9H,(H,19,20,21)
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n/an/a 127n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223093
PNG
(4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES CC(C)(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C19H15ClFN3O/c1-19(2,25)8-7-12-3-6-17-14(9-12)18(23-11-22-17)24-13-4-5-16(21)15(20)10-13/h3-6,9-11,25H,1-2H3,(H,22,23,24)
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n/an/a 152n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223088
PNG
(4-(4-(3-chloro-4-fluorophenylamino)quinazolin-6-yl...)
Show SMILES OCCC#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
Show InChI InChI=1S/C18H13ClFN3O/c19-15-10-13(5-6-16(15)20)23-18-14-9-12(3-1-2-8-24)4-7-17(14)21-11-22-18/h4-7,9-11,24H,2,8H2,(H,21,22,23)
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n/an/a 186n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223086
PNG
(4-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)-2-...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CC(C)(C)O)c2cc1OC
Show InChI InChI=1S/C21H21N3O3/c1-21(2,25)9-8-14-6-5-7-15(10-14)24-20-16-11-18(26-3)19(27-4)12-17(16)22-13-23-20/h5-7,10-13,25H,1-4H3,(H,22,23,24)
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n/an/a 206n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223094
PNG
(CHEMBL249511 | N-(3-chloro-4-fluorophenyl)-6-(2-ph...)
Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#Cc2ccccc2)cc1Cl
Show InChI InChI=1S/C22H13ClFN3/c23-19-13-17(9-10-20(19)24)27-22-18-12-16(8-11-21(18)25-14-26-22)7-6-15-4-2-1-3-5-15/h1-5,8-14H,(H,25,26,27)
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n/an/a 331n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223091
PNG
(4-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)but...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CCCO)c2cc1OC
Show InChI InChI=1S/C20H19N3O3/c1-25-18-11-16-17(12-19(18)26-2)21-13-22-20(16)23-15-8-5-7-14(10-15)6-3-4-9-24/h5,7-8,10-13,24H,4,9H2,1-2H3,(H,21,22,23)
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n/an/a 402n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223087
PNG
(6,7-dimethoxy-N-(3-(2-phenylethynyl)phenyl)quinazo...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#Cc3ccccc3)c2cc1OC
Show InChI InChI=1S/C24H19N3O2/c1-28-22-14-20-21(15-23(22)29-2)25-16-26-24(20)27-19-10-6-9-18(13-19)12-11-17-7-4-3-5-8-17/h3-10,13-16H,1-2H3,(H,25,26,27)
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n/an/a 921n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167307
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-iodo-1H-indole-2,3...)
Show SMILES Ic1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
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n/an/a 950n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167309
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,...)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10BrNO2S/c18-13-6-3-5-12-15(13)19(17(21)16(12)20)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
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n/an/a 980n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50167307
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-iodo-1H-indole-2,3...)
Show SMILES Ic1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
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n/an/a 1.00E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Chymotrypsin (serine protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223089
PNG
(5-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)pen...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CCCCO)c2cc1OC
Show InChI InChI=1S/C21H21N3O3/c1-26-19-12-17-18(13-20(19)27-2)22-14-23-21(17)24-16-9-6-8-15(11-16)7-4-3-5-10-25/h6,8-9,11-14,25H,3,5,10H2,1-2H3,(H,22,23,24)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223096
PNG
(CHEMBL398963 | N-(3-chloro-4-fluorophenyl)-6-(2-(t...)
Show SMILES Fc1ccc(Nc2ncnc3ccc(cc23)C#Cc2cccs2)cc1Cl
Show InChI InChI=1S/C20H11ClFN3S/c21-17-11-14(5-7-18(17)22)25-20-16-10-13(3-6-15-2-1-9-26-15)4-8-19(16)23-12-24-20/h1-2,4-5,7-12H,(H,23,24,25)
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n/an/a 1.64E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50223083
PNG
(3-(3-(6,7-dimethoxyquinazolin-4-ylamino)phenyl)pro...)
Show SMILES COc1cc2ncnc(Nc3cccc(c3)C#CCO)c2cc1OC
Show InChI InChI=1S/C19H17N3O3/c1-24-17-10-15-16(11-18(17)25-2)20-12-21-19(15)22-14-7-3-5-13(9-14)6-4-8-23/h3,5,7,9-12,23H,8H2,1-2H3,(H,20,21,22)
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n/an/a 1.64E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of EGFR


Bioorg Med Chem Lett 17: 6373-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.061
BindingDB Entry DOI: 10.7270/Q25Q4VT1
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167306
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,...)
Show SMILES [O-][N+](=O)c1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10N2O4S/c20-16-12-5-3-6-13(19(22)23)15(12)18(17(16)21)9-11-8-10-4-1-2-7-14(10)24-11/h1-8H,9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167311
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-fluoro-1H-indole-2...)
Show SMILES Fc1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10FNO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
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n/an/a 4.82E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4A


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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n/an/a 6.40E+3n/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4A (1 to 347 aa) expressed in Escherichia coli using H3K9me3 (3 to 17 aa) peptide as substrate after 3...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 7.00E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167314
PNG
(1-(3,5-Dimethyl-isoxazol-4-ylmethyl)-2,3-dioxo-2,3...)
Show SMILES Cc1noc(C)c1CN1C(=O)C(=O)c2cc(ccc12)C#N
Show InChI InChI=1S/C15H11N3O3/c1-8-12(9(2)21-17-8)7-18-13-4-3-10(6-16)5-11(13)14(19)15(18)20/h3-5H,7H2,1-2H3
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n/an/a 7.20E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
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n/an/a 7.90E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
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n/an/a 8.70E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 8.80E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 9.30E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Lysine-specific demethylase 4B


(Homo sapiens (Human))
BDBM50047962
PNG
(CHEMBL1966136)
Show SMILES [O-][N+](=O)c1cc(c(\C=C\c2ccc(Cl)c(Cl)c2)cc1\C=C\c1ccc(Cl)c(Cl)c1)[N+]([O-])=O
Show InChI InChI=1S/C22H12Cl4N2O4/c23-17-7-3-13(9-19(17)25)1-5-15-11-16(22(28(31)32)12-21(15)27(29)30)6-2-14-4-8-18(24)20(26)10-14/h1-12H/b5-1+,6-2+
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n/an/a 9.30E+3n/an/an/an/an/an/a



National Tsing-Hua University

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant human KDM4B (1 to 348 aa) expressed in Escherichia coli using H3K9me3 (3 to 17 aa) peptide as substrate after 3...


J Med Chem 57: 5975-85 (2014)


Article DOI: 10.1021/jm500249n
BindingDB Entry DOI: 10.7270/Q2QC0557
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167317
PNG
(1-(2-Chloro-4-fluoro-benzyl)-5-iodo-1H-indole-2,3-...)
Show SMILES Fc1ccc(CN2C(=O)C(=O)c3cc(I)ccc23)c(Cl)c1
Show InChI InChI=1S/C15H8ClFINO2/c16-12-5-9(17)2-1-8(12)7-19-13-4-3-10(18)6-11(13)14(20)15(19)21/h1-6H,7H2
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n/an/a 9.40E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
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n/an/a 1.02E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chymotrypsin-C


(Homo sapiens (Human))
BDBM50167309
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,...)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10BrNO2S/c18-13-6-3-5-12-15(13)19(17(21)16(12)20)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
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n/an/a 1.04E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Chymotrypsin (serine protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167312
PNG
(1-Benzo[b]thiophen-2-ylmethyl-4-chloro-1H-indole-2...)
Show SMILES Clc1cccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c12
Show InChI InChI=1S/C17H10ClNO2S/c18-12-5-3-6-13-15(12)16(20)17(21)19(13)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
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n/an/a 1.12E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 1.21E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167308
PNG
(5-(5-Iodo-2,3-dioxo-2,3-dihydro-indol-1-ylmethyl)-...)
Show SMILES Clc1ccc(NC(=O)c2ccc(CN3C(=O)C(=O)c4cc(I)ccc34)s2)cc1
Show InChI InChI=1S/C20H12ClIN2O3S/c21-11-1-4-13(5-2-11)23-19(26)17-8-6-14(28-17)10-24-16-7-3-12(22)9-15(16)18(25)20(24)27/h1-9H,10H2,(H,23,26)
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n/an/a 1.26E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167313
PNG
(1-Benzo[b]thiophen-2-ylmethyl-1H-indole-2,3-dione ...)
Show SMILES O=C1N(Cc2cc3ccccc3s2)c2ccccc2C1=O
Show InChI InChI=1S/C17H11NO2S/c19-16-13-6-2-3-7-14(13)18(17(16)20)10-12-9-11-5-1-4-8-15(11)21-12/h1-9H,10H2
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n/an/a 1.31E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167316
PNG
(1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-5-iodo...)
Show SMILES Ic1ccc2N(CC3COc4ccccc4O3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H12INO4/c18-10-5-6-13-12(7-10)16(20)17(21)19(13)8-11-9-22-14-3-1-2-4-15(14)23-11/h1-7,11H,8-9H2
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n/an/a 1.35E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease) at 20 uM


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167315
PNG
(5-Iodo-1-[5-(piperidine-1-carbonyl)-thiophen-2-ylm...)
Show SMILES Ic1ccc2N(Cc3ccc(s3)C(=O)N3CCCCC3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C19H17IN2O3S/c20-12-4-6-15-14(10-12)17(23)19(25)22(15)11-13-5-7-16(26-13)18(24)21-8-2-1-3-9-21/h4-7,10H,1-3,8-9,11H2
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n/an/a 1.75E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB

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n/an/a 1.86E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 1.88E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB

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n/an/a 2.19E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
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n/an/a 2.33E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Replicase polyprotein 1a


(Human SARS coronavirus (SARS-CoV))
BDBM50167310
PNG
(1-((E)-3-Benzo[b]thiophen-2-yl-allyl)-5-iodo-1H-in...)
Show SMILES Ic1ccc2N(C\C=C\c3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C19H12INO2S/c20-13-7-8-16-15(11-13)18(22)19(23)21(16)9-3-5-14-10-12-4-1-2-6-17(12)24-14/h1-8,10-11H,9H2/b5-3+
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n/an/a 2.35E+4n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Bioorg Med Chem Lett 15: 3058-62 (2005)


Article DOI: 10.1016/j.bmcl.2005.04.027
BindingDB Entry DOI: 10.7270/Q2H131JB
More data for this
Ligand-Target Pair
Cytochrome P450 2A6


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
MMDB

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n/an/a 2.63E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB

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n/an/a 2.77E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2E1


(Homo sapiens (Human))
BDBM50614333
PNG
(CHEMBL5267172)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
UniChem
n/an/a 3.00E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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