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Compile Data Set for Download or QSAR

Found 344 hits with Last Name = 'krysa' and Initial = 'g'   
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
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to full-length BRD4 short isoform (unknown origin) by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1/2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain and PHD finger-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF3 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1.30n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD7 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD2 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151347
PNG
(2-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-n...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
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n/an/a 4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151362
PNG
(4-(6-Methyl-pyridin-2-yl)-5-[1,5]naphthyridin-2-yl...)
Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5S/c1-10-4-2-5-13(20-10)15-16(23-17(18)22-15)14-8-7-11-12(21-14)6-3-9-19-11/h2-9H,1H3,(H2,18,22)
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n/an/a 6n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151363
PNG
(4-(3-Chloro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151347
PNG
(2-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-n...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151363
PNG
(4-(3-Chloro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151353
PNG
(4-(4-Fluoro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H11FN4S/c18-11-5-3-10(4-6-11)15-16(23-17(19)22-15)14-8-7-12-13(21-14)2-1-9-20-12/h1-9H,(H2,19,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151357
PNG
(2-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyri...)
Show SMILES c1[nH]nc(c1-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5/c1-2-8-18-15(4-1)16-11(10-19-21-16)12-6-7-13-14(20-12)5-3-9-17-13/h1-10H,(H,19,21)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151362
PNG
(4-(6-Methyl-pyridin-2-yl)-5-[1,5]naphthyridin-2-yl...)
Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5S/c1-10-4-2-5-13(20-10)15-16(23-17(18)22-15)14-8-7-11-12(21-14)6-3-9-19-11/h2-9H,1H3,(H2,18,22)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293525
PNG
(5-methyl-2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)...)
Show SMILES Cc1csc2nc(nc(Nc3ccncc3)c12)-c1cccc(C)n1
Show InChI InChI=1S/C18H15N5S/c1-11-10-24-18-15(11)17(21-13-6-8-19-9-7-13)22-16(23-18)14-5-3-4-12(2)20-14/h3-10H,1-2H3,(H,19,21,22,23)
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n/an/a 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151347
PNG
(2-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-n...)
Show SMILES Cc1cccc(n1)-c1n[nH]cc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-10H,1H3,(H,19,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.020-0.026)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151363
PNG
(4-(3-Chloro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H11ClN4S/c18-11-4-1-3-10(9-11)15-16(23-17(19)22-15)14-7-6-12-13(21-14)5-2-8-20-12/h1-9H,(H2,19,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.020-0.026)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293515
PNG
(2-(4-methylthiazol-2-yl)-N-(pyridin-4-yl)quinazoli...)
Show SMILES Cc1csc(n1)-c1nc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C17H13N5S/c1-11-10-23-17(19-11)16-21-14-5-3-2-4-13(14)15(22-16)20-12-6-8-18-9-7-12/h2-10H,1H3,(H,18,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151362
PNG
(4-(6-Methyl-pyridin-2-yl)-5-[1,5]naphthyridin-2-yl...)
Show SMILES Cc1cccc(n1)-c1nc(N)sc1-c1ccc2ncccc2n1
Show InChI InChI=1S/C17H13N5S/c1-10-4-2-5-13(20-10)15-16(23-17(18)22-15)14-8-7-11-12(21-14)6-3-9-19-11/h2-9H,1H3,(H2,18,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.019-0.032)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151346
PNG
(5-(1,5-naphthyridin-2-yl)-4-(pyridin-2-yl)thiazol-...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5S/c17-16-21-14(12-4-1-2-8-19-12)15(22-16)13-7-6-10-11(20-13)5-3-9-18-10/h1-9H,(H2,17,21)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293527
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinolin-...)
Show SMILES Cc1cccc(n1)-c1cc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C20H16N4/c1-14-5-4-8-18(22-14)20-13-19(23-15-9-11-21-12-10-15)16-6-2-3-7-17(16)24-20/h2-13H,1H3,(H,21,23,24)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293526
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)thieno[3,...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncc2)c2sccc2n1
Show InChI InChI=1S/C17H13N5S/c1-11-3-2-4-14(19-11)16-21-13-7-10-23-15(13)17(22-16)20-12-5-8-18-9-6-12/h2-10H,1H3,(H,18,20,21,22)
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n/an/a 22n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293516
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazoli...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293520
PNG
(CHEMBL537968 | N-(1H-indazol-5-yl)-2-(6-methylpyri...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
Show InChI InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
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n/an/a 25n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151353
PNG
(4-(4-Fluoro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H11FN4S/c18-11-5-3-10(4-6-11)15-16(23-17(19)22-15)14-8-7-12-13(21-14)2-1-9-20-12/h1-9H,(H2,19,22)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151357
PNG
(2-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyri...)
Show SMILES c1[nH]nc(c1-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5/c1-2-8-18-15(4-1)16-11(10-19-21-16)12-6-7-13-14(20-12)5-3-9-17-13/h1-10H,(H,19,21)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.029-0.032)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151354
PNG
(5-(8-Methyl-[1,5]naphthyridin-2-yl)-4-pyridin-2-yl...)
Show SMILES Cc1ccnc2ccc(nc12)-c1sc(N)nc1-c1ccccn1
Show InChI InChI=1S/C17H13N5S/c1-10-7-9-20-12-5-6-13(21-14(10)12)16-15(22-17(18)23-16)11-4-2-3-8-19-11/h2-9H,1H3,(H2,18,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.021-0.042)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293519
PNG
(2-(6-methylpyridin-2-yl)-N-(pyrimidin-4-yl)quinazo...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncn2)c2ccccc2n1
Show InChI InChI=1S/C18H14N6/c1-12-5-4-8-15(21-12)18-22-14-7-3-2-6-13(14)17(24-18)23-16-9-10-19-11-20-16/h2-11H,1H3,(H,19,20,22,23,24)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151346
PNG
(5-(1,5-naphthyridin-2-yl)-4-(pyridin-2-yl)thiazol-...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5S/c17-16-21-14(12-4-1-2-8-19-12)15(22-16)13-7-6-10-11(20-13)5-3-9-18-10/h1-9H,(H2,17,21)
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.038-0.042)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151353
PNG
(4-(4-Fluoro-phenyl)-5-[1,5]naphthyridin-2-yl-thiaz...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H11FN4S/c18-11-5-3-10(4-6-11)15-16(23-17(19)22-15)14-8-7-12-13(21-14)2-1-9-20-12/h1-9H,(H2,19,22)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.040-0.044)


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293514
PNG
(2-(3-chlorophenyl)-N-(pyridin-4-yl)quinazolin-4-am...)
Show SMILES Clc1cccc(c1)-c1nc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C19H13ClN4/c20-14-5-3-4-13(12-14)18-23-17-7-2-1-6-16(17)19(24-18)22-15-8-10-21-11-9-15/h1-12H,(H,21,22,23,24)
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n/an/a 49n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRDT (unknown origin) by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151357
PNG
(2-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyri...)
Show SMILES c1[nH]nc(c1-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5/c1-2-8-18-15(4-1)16-11(10-19-21-16)12-6-7-13-14(20-12)5-3-9-17-13/h1-10H,(H,19,21)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4B


(Homo sapiens (Human))
BDBM50380675
PNG
(CHEMBL2017281)
Show SMILES COc1cc2c(Nc3cccc4cccnc34)c(cnc2cc1-c1c(C)noc1C)C(N)=O
Show InChI InChI=1S/C25H21N5O3/c1-13-22(14(2)33-30-13)17-10-20-16(11-21(17)32-3)24(18(12-28-20)25(26)31)29-19-8-4-6-15-7-5-9-27-23(15)19/h4-12H,1-3H3,(H2,26,31)(H,28,29)
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n/an/a 50.1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of PDE4B


Bioorg Med Chem Lett 22: 2968-72 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.041
BindingDB Entry DOI: 10.7270/Q2JS9RKN
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293527
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinolin-...)
Show SMILES Cc1cccc(n1)-c1cc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C20H16N4/c1-14-5-4-8-18(22-14)20-13-19(23-15-9-11-21-12-10-15)16-6-2-3-7-17(16)24-20/h2-13H,1H3,(H,21,23,24)
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n/an/a 58n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced ALK5 in human HepG2 cells by luciferase assay


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293519
PNG
(2-(6-methylpyridin-2-yl)-N-(pyrimidin-4-yl)quinazo...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncn2)c2ccccc2n1
Show InChI InChI=1S/C18H14N6/c1-12-5-4-8-15(21-12)18-22-14-7-3-2-6-13(14)17(24-18)23-16-9-10-19-11-20-16/h2-11H,1H3,(H,19,20,22,23,24)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced ALK5 in human HepG2 cells by luciferase assay


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293526
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)thieno[3,...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncc2)c2sccc2n1
Show InChI InChI=1S/C17H13N5S/c1-11-3-2-4-14(19-11)16-21-13-7-10-23-15(13)17(22-16)20-12-5-8-18-9-6-12/h2-10H,1H3,(H,18,20,21,22)
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n/an/a 60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced ALK5 in human HepG2 cells by luciferase assay


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293520
PNG
(CHEMBL537968 | N-(1H-indazol-5-yl)-2-(6-methylpyri...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
Show InChI InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)
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n/an/a 90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced ALK5 in human HepG2 cells by luciferase assay


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293524
PNG
(6-methyl-2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)...)
Show SMILES Cc1cccc(n1)-c1nc(C)cc(Nc2ccncc2)n1
Show InChI InChI=1S/C16H15N5/c1-11-4-3-5-14(18-11)16-19-12(2)10-15(21-16)20-13-6-8-17-9-7-13/h3-10H,1-2H3,(H,17,19,20,21)
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n/an/a 93n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293516
PNG
(2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazoli...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccncc2)c2ccccc2n1
Show InChI InChI=1S/C19H15N5/c1-13-5-4-8-17(21-13)19-23-16-7-3-2-6-15(16)18(24-19)22-14-9-11-20-12-10-14/h2-12H,1H3,(H,20,22,23,24)
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n/an/a 95n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of TGFbeta-induced ALK5 in human HepG2 cells by luciferase assay


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50151346
PNG
(5-(1,5-naphthyridin-2-yl)-4-(pyridin-2-yl)thiazol-...)
Show SMILES Nc1nc(c(s1)-c1ccc2ncccc2n1)-c1ccccn1
Show InChI InChI=1S/C16H11N5S/c17-16-21-14(12-4-1-2-8-19-12)15(22-16)13-7-6-10-11(20-13)5-3-9-18-10/h1-9H,(H2,17,21)
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n/an/a 120n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells


J Med Chem 47: 4494-506 (2004)


Article DOI: 10.1021/jm0400247
BindingDB Entry DOI: 10.7270/Q2VQ325T
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028141
PNG
(CHEMBL3353999)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(C)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O3/c1-16-4-11-22(12-5-16)27-24-14-17(2)28(18(3)29)25-13-10-21(15-23(24)25)19-6-8-20(9-7-19)26(30)31/h4-13,15,17,24,27H,14H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD3 (1 to 475 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 158n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293513
PNG
(2-phenyl-N-(pyridin-4-yl)quinazolin-4-amine | CHEM...)
Show SMILES N(c1ccncc1)c1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C19H14N4/c1-2-6-14(7-3-1)18-22-17-9-5-4-8-16(17)19(23-18)21-15-10-12-20-13-11-15/h1-13H,(H,20,21,22,23)
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n/an/a 194n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens (Human))
BDBM50293517
PNG
(2-(6-methylpyridin-2-yl)-N-(2-methylpyridin-4-yl)q...)
Show SMILES Cc1cccc(n1)-c1nc(Nc2ccnc(C)c2)c2ccccc2n1
Show InChI InChI=1S/C20H17N5/c1-13-6-5-9-18(22-13)20-24-17-8-4-3-7-16(17)19(25-20)23-15-10-11-21-14(2)12-15/h3-12H,1-2H3,(H,21,23,24,25)
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n/an/a 199n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ALK5 kinase expressed in Sf9 cells


Bioorg Med Chem Lett 19: 2277-81 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.087
BindingDB Entry DOI: 10.7270/Q2K07497
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028141
PNG
(CHEMBL3353999)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(C)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C26H26N2O3/c1-16-4-11-22(12-5-16)27-24-14-17(2)28(18(3)29)25-13-10-21(15-23(24)25)19-6-8-20(9-7-19)26(30)31/h4-13,15,17,24,27H,14H2,1-3H3,(H,30,31)/t17-,24+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD2 (1 to 473 aa) (unknown origin) after 1 hr by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
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