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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'li' and Initial = 'dy'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of Km of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 0.200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of Km of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) by HTRF assay in presence of Km of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of 2mM of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR L858R mutant (unknown origin) by HTRF assay in presence of 2 mM of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132378
PNG
(((1S,3R)-4-Benzyl-2,5-dimethyl-piperazin-1-yl)-(6-...)
Show SMILES COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C |r|
Show InChI InChI=1S/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132378
PNG
(((1S,3R)-4-Benzyl-2,5-dimethyl-piperazin-1-yl)-(6-...)
Show SMILES COc1cc2[nH]ccc2cc1C(=O)N1C[C@H](C)N(Cc2ccccc2)C[C@H]1C |r|
Show InChI InChI=1S/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a>50n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2B6 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 3A5


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP3A5 (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR phosphorylation in human H838 cells

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin) by HTRF assay in presence of 2 mM of ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 156n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) after 40 mins by scintillation counting analysis in presence of [gamma33P]-ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 622n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant Src (unknown origin) after 40 mins by scintillation counting analysis in presence of [gamma33P]-ATP

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))		BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C |r|
Show InChI InChI=1S/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/m1/s1
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n/an/a 797n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant D2 receptor (unknown origin)

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132375
PNG
((4-Benzyl-piperazin-1-yl)-(6-methoxy-1H-indol-5-yl...)
Show SMILES COc1cc2[nH]ccc2cc1C(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H23N3O2/c1-26-20-14-19-17(7-8-22-19)13-18(20)21(25)24-11-9-23(10-12-24)15-16-5-3-2-4-6-16/h2-8,13-14,22H,9-12,15H2,1H3
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n/an/a 950n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124745
PNG
(2-(2,6-Dichloro-benzylsulfanyl)-6-{[(E)-2-methyl-p...)
Show SMILES Cc1ncccc1\N=C\c1ccc(C#N)c(SCc2c(Cl)cccc2Cl)n1
Show InChI InChI=1S/C20H14Cl2N4S/c1-13-19(6-3-9-24-13)25-11-15-8-7-14(10-23)20(26-15)27-12-16-17(21)4-2-5-18(16)22/h2-9,11H,12H2,1H3/b25-11+
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n/an/a 1.00E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132381
PNG
(((1S,3R)-4-Benzyl-2,5-dimethyl-piperazin-1-yl)-(1H...)
Show SMILES C[C@H]1CN([C@H](C)CN1Cc1ccccc1)C(=O)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H25N3O/c1-16-14-25(17(2)13-24(16)15-18-6-4-3-5-7-18)22(26)20-8-9-21-19(12-20)10-11-23-21/h3-12,16-17,23H,13-15H2,1-2H3/t16-,17+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132377
PNG
((4-Benzyl-piperazin-1-yl)-(1H-indol-4-yl)-methanon...)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cccc2[nH]ccc12
Show InChI InChI=1S/C20H21N3O/c24-20(18-7-4-8-19-17(18)9-10-21-19)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2
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n/an/a 1.54E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132376
PNG
(((1R,3S)-4-Benzyl-2,5-dimethyl-piperazin-1-yl)-(6-...)
Show SMILES COc1cc2[nH]ccc2cc1C(=O)N1C[C@@H](C)N(Cc2ccccc2)C[C@@H]1C
Show InChI InChI=1S/C23H27N3O2/c1-16-14-26(17(2)13-25(16)15-18-7-5-4-6-8-18)23(27)20-11-19-9-10-24-21(19)12-22(20)28-3/h4-12,16-17,24H,13-15H2,1-3H3/t16-,17+/m1/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132379
PNG
((4-Benzyl-piperazin-1-yl)-(1H-indol-5-yl)-methanon...)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1ccc2[nH]ccc2c1
Show InChI InChI=1S/C20H21N3O/c24-20(18-6-7-19-17(14-18)8-9-21-19)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,14,21H,10-13,15H2
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n/an/a 4.36E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132382
PNG
((4-Benzyl-piperazin-1-yl)-(1H-indol-3-yl)-methanon...)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12
Show InChI InChI=1S/C20H21N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)23-12-10-22(11-13-23)15-16-6-2-1-3-7-16/h1-9,14,21H,10-13,15H2
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n/an/a 4.74E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132374
PNG
((4-Benzyl-piperazin-1-yl)-(1H-indol-6-yl)-methanon...)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1ccc2cc[nH]c2c1
Show InChI InChI=1S/C20H21N3O/c24-20(18-7-6-17-8-9-21-19(17)14-18)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16/h1-9,14,21H,10-13,15H2
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n/an/a 5.52E+3n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124726
PNG
(2-(2,6-Dichloro-benzylsulfanyl)-6-formyl-nicotinon...)
Show SMILES Clc1cccc(Cl)c1CSc1nc(C=O)ccc1C#N
Show InChI InChI=1S/C14H8Cl2N2OS/c15-12-2-1-3-13(16)11(12)8-20-14-9(6-17)4-5-10(7-19)18-14/h1-5,7H,8H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro antiproliferative activity of compound against HT-29 (human colon caner ) cell line was determined by SRB assay

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50123454
PNG
(CHEMBL3623278)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
Show InChI InChI=1S/C20H20ClFN4O2/c1-27-18-10-17-14(9-13(18)11-26-5-7-28-8-6-26)20(24-12-23-17)25-16-4-2-3-15(21)19(16)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50123454
PNG
(CHEMBL3623278)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
Show InChI InChI=1S/C20H20ClFN4O2/c1-27-18-10-17-14(9-13(18)11-26-5-7-28-8-6-26)20(24-12-23-17)25-16-4-2-3-15(21)19(16)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50123454
PNG
(CHEMBL3623278)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
Show InChI InChI=1S/C20H20ClFN4O2/c1-27-18-10-17-14(9-13(18)11-26-5-7-28-8-6-26)20(24-12-23-17)25-16-4-2-3-15(21)19(16)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50123454
PNG
(CHEMBL3623278)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
Show InChI InChI=1S/C20H20ClFN4O2/c1-27-18-10-17-14(9-13(18)11-26-5-7-28-8-6-26)20(24-12-23-17)25-16-4-2-3-15(21)19(16)22/h2-4,9-10,12H,5-8,11H2,1H3,(H,23,24,25)
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n/an/a 1.70E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by patch clamp assay

J Med Chem 58: 8200-15 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01073
BindingDB Entry DOI: 10.7270/Q29P33FH
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124725
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(3,4-dichlo...)
Show SMILES Clc1ccc(SC(=O)c2cccc(C=O)n2)cc1Cl
Show InChI InChI=1S/C13H7Cl2NO2S/c14-10-5-4-9(6-11(10)15)19-13(18)12-3-1-2-8(7-17)16-12/h1-7H
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n/an/a 2.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))		BDBM50132380
PNG
((4-Benzyl-piperazin-1-yl)-(1H-indol-7-yl)-methanon...)
Show SMILES O=C(N1CCN(Cc2ccccc2)CC1)c1cccc2cc[nH]c12
Show InChI InChI=1S/C20H21N3O/c24-20(18-8-4-7-17-9-10-21-19(17)18)23-13-11-22(12-14-23)15-16-5-2-1-3-6-16/h1-10,21H,11-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Scios Inc.

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase p38 alpha

Bioorg Med Chem Lett 13: 3087-90 (2003)


BindingDB Entry DOI: 10.7270/Q2S181XN
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124734
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(4-chloro-p...)
Show SMILES Clc1ccc(SC(=O)c2cccc(C=O)n2)cc1
Show InChI InChI=1S/C13H8ClNO2S/c14-9-4-6-11(7-5-9)18-13(17)12-3-1-2-10(8-16)15-12/h1-8H
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n/an/a 3.30E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124725
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(3,4-dichlo...)
Show SMILES Clc1ccc(SC(=O)c2cccc(C=O)n2)cc1Cl
Show InChI InChI=1S/C13H7Cl2NO2S/c14-10-5-4-9(6-11(10)15)19-13(18)12-3-1-2-8(7-17)16-12/h1-7H
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n/an/a 3.31E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase (Acc Gerons data)

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124737
PNG
(6-Formyl-pyridine-2-carbothioic acid 2,4,6-trichlo...)
Show SMILES Clc1cc(Cl)c(SC(=O)c2cccc(C=O)n2)c(Cl)c1
Show InChI InChI=1S/C13H6Cl3NO2S/c14-7-4-9(15)12(10(16)5-7)20-13(19)11-3-1-2-8(6-18)17-11/h1-6H
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n/an/a 5.00E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124742
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(4-bromo-ph...)
Show SMILES Brc1ccc(SC(=O)c2cccc(C=O)n2)cc1
Show InChI InChI=1S/C13H8BrNO2S/c14-9-4-6-11(7-5-9)18-13(17)12-3-1-2-10(8-16)15-12/h1-8H
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n/an/a 5.60E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124731
PNG
(6-Formyl-pyridine-2-carbothioic acid 3,5-dichloro-...)
Show SMILES Clc1cc(Cl)cc(SC(=O)c2cccc(C=O)n2)c1
Show InChI InChI=1S/C13H7Cl2NO2S/c14-8-4-9(15)6-11(5-8)19-13(18)12-3-1-2-10(7-17)16-12/h1-7H
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n/an/a 6.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124727
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(4-fluoro-p...)
Show SMILES Fc1ccc(SC(=O)c2cccc(C=O)n2)cc1
Show InChI InChI=1S/C13H8FNO2S/c14-9-4-6-11(7-5-9)18-13(17)12-3-1-2-10(8-16)15-12/h1-8H
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n/an/a 6.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124741
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(2,5-dichlo...)
Show SMILES Clc1ccc(Cl)c(SC(=O)c2cccc(C=O)n2)c1
Show InChI InChI=1S/C13H7Cl2NO2S/c14-8-4-5-10(15)12(6-8)19-13(18)11-3-1-2-9(7-17)16-11/h1-7H
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n/an/a 6.80E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124736
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(3,4-difluo...)
Show SMILES Fc1ccc(SC(=O)c2cccc(C=O)n2)cc1F
Show InChI InChI=1S/C13H7F2NO2S/c14-10-5-4-9(6-11(10)15)19-13(18)12-3-1-2-8(7-17)16-12/h1-7H
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n/an/a 6.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124730
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(4-nitro-ph...)
Show SMILES [O-][N+](=O)c1ccc(SC(=O)c2cccc(C=O)n2)cc1
Show InChI InChI=1S/C13H8N2O4S/c16-8-9-2-1-3-12(14-9)13(17)20-11-6-4-10(5-7-11)15(18)19/h1-8H
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n/an/a 7.50E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124733
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(3-methoxy-...)
Show SMILES COc1cccc(SC(=O)c2cccc(C=O)n2)c1
Show InChI InChI=1S/C14H11NO3S/c1-18-11-5-3-6-12(8-11)19-14(17)13-7-2-4-10(9-16)15-13/h2-9H,1H3
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n/an/a 7.60E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124729
PNG
(6-Formyl-pyridine-2-carbothioic acid S-m-tolyl est...)
Show SMILES Cc1cccc(SC(=O)c2cccc(C=O)n2)c1
Show InChI InChI=1S/C14H11NO2S/c1-10-4-2-6-12(8-10)18-14(17)13-7-3-5-11(9-16)15-13/h2-9H,1H3
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n/an/a 7.60E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124726
PNG
(2-(2,6-Dichloro-benzylsulfanyl)-6-formyl-nicotinon...)
Show SMILES Clc1cccc(Cl)c1CSc1nc(C=O)ccc1C#N
Show InChI InChI=1S/C14H8Cl2N2OS/c15-12-2-1-3-13(16)11(12)8-20-14-9(6-17)4-5-10(7-19)18-14/h1-5,7H,8H2
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n/an/a 7.70E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124739
PNG
(6-Formyl-pyridine-2-carbothioic acid 2,6-dichloro-...)
Show SMILES Clc1cccc(Cl)c1SC(=O)c1cccc(C=O)n1
Show InChI InChI=1S/C13H7Cl2NO2S/c14-9-4-2-5-10(15)12(9)19-13(18)11-6-1-3-8(7-17)16-11/h1-7H
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n/an/a 7.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124743
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(3-chloro-p...)
Show SMILES Clc1cccc(SC(=O)c2cccc(C=O)n2)c1
Show InChI InChI=1S/C13H8ClNO2S/c14-9-3-1-5-11(7-9)18-13(17)12-6-2-4-10(8-16)15-12/h1-8H
PDB

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n/an/a 7.90E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50124740
PNG
(6-Formyl-pyridine-2-carbothioic acid S-(2-chloro-p...)
Show SMILES Clc1ccccc1SC(=O)c1cccc(C=O)n1
Show InChI InChI=1S/C13H8ClNO2S/c14-10-5-1-2-7-12(10)18-13(17)11-6-3-4-9(8-16)15-11/h1-8H
PDB

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n/an/a 8.40E+4n/an/an/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of compound against telomerase

Bioorg Med Chem Lett 13: 609-12 (2003)


BindingDB Entry DOI: 10.7270/Q23R0S7S
More data for this
Ligand-Target Pair
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