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BDBM282825 6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H- imidazol-5-yl)imidazo[1,2-b]pyridazine-3-carbonitrile::US10287295, Example 32'::US9884868, Example 32'

SMILES: OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1

InChI Key: InChIKey=VZZBCNXVZFAIQX-UHFFFAOYSA-N

Data: 2 KI  17 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 20 hits for monomerid = 282825   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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0.800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in human whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK5


(Mus musculus)
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in mouse whole blood assessed as apparent inhibition constant by measuring reduction in TGFbeta-induced SMAD phosphorylation


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type II


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>1.50E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 350n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFbetaR1 in TGFbeta-stimulated mink Mv1Lu cells assessed as reduction in SMAD nuclear translocation preincubated for 1 hr followed by ...


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 190n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFBR1 in TGFbeta-stimulated human NHLF cells assessed as reduction in SMAD2 nuclear translocation


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFbetaR1 in TGFbeta-stimulated human T cells assessed as reduction in SMAD3 phosphorylation preincubated for 1 hr followed by TGFbeta-...


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ALK5


(Mus musculus)
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 50n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFbetaR1 in TGFbeta-stimulated mouse NIH3T3 cells assessed as reduction in SMAD3 phosphorylation


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C8 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2D6 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/an/an/a>2.40E+4n/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Phosphodiesterase 4


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of PDE4 (unknown origin) by HTRF assay


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C9 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 1.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of His-tagged TGFBR1 kinase domain T204D mutant (unknown origin) incubated for 1 hr by HTRF analysis


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a 230n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of TGFbetaR1 in anti-CD3/anti-CD28/IL-2/TGFbeta -stimulated human Treg cells assessed as downregulation of FOXP3 expression incubated for ...


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>2.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP1A2 (unknown origin)


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology analysis


ACS Med Chem Lett 11: 172-178 (2020)


Article DOI: 10.1021/acsmedchemlett.9b00552
More data for this
Ligand-Target Pair
TGF-beta receptor type-1


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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US Patent
n/an/a 1.80n/an/an/an/a7.425



Rigel Pharmaceuticals, Inc.; Bristol-Myers Squibb Company

US Patent


Assay Description
Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGF-βR1 T204D or...


US Patent US9884868 (2018)


BindingDB Entry DOI: 10.7270/Q20P122M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TGF-betaR1 T204D


(Homo sapiens (Human))
BDBM282825
PNG
(6-(4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-...)
Show SMILES OCCn1cnc(c1-c1ccc2ncc(C#N)n2n1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
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MMDB

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KEGG

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US Patent
n/an/a 1.80n/an/an/an/an/an/a



University of Wisconsin at Madison



Assay Description
Assays for the compounds reported below were conducted in 1536-well plates and 2 mL reactions are prepared from addition of HIS-TGF-βR1 T204D or...


J Med Chem 51: 7243-52 (2008)


BindingDB Entry DOI: 10.7270/Q2B85BFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)