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BDBM50425675 CHEMBL2315579

SMILES: CN(c1ncccc1CNc1c(cnc2[nH]c(cc12)-c1ccccc1)C#N)S(C)(=O)=O

InChI Key: InChIKey=IFWXGGDEGREJOB-UHFFFAOYSA-N

Data: 2 IC50  1 Kd

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 3 hits for monomerid = 50425675   
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
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50425675
PNG
(CHEMBL2315579)
Show SMILES CN(c1ncccc1CNc1c(cnc2[nH]c(cc12)-c1ccccc1)C#N)S(C)(=O)=O
Show InChI InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
PDB
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Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK in human HT-29 cells assessed as phosphorylation at tyrosine 397 after 45 mins


J Med Chem 56: 1160-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50425675
PNG
(CHEMBL2315579)
Show SMILES CN(c1ncccc1CNc1c(cnc2[nH]c(cc12)-c1ccccc1)C#N)S(C)(=O)=O
Show InChI InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
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PDB
Article
PubMed
n/an/an/a 44n/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Binding affinity to FAK (unknown origin) by surface plasmon resonance analysis


J Med Chem 56: 1160-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Focal adhesion kinase 1/vascular endothelial growth factor receptor 3


(Homo sapiens (human))
BDBM50425675
PNG
(CHEMBL2315579)
Show SMILES CN(c1ncccc1CNc1c(cnc2[nH]c(cc12)-c1ccccc1)C#N)S(C)(=O)=O
Show InChI InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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GoogleScholar
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 195n/an/an/an/an/an/a



Merck Serono Research

Curated by ChEMBL


Assay Description
Inhibition of FAK (unknown origin) using biotinylated His-TEV-hsFAK(31-686)(K454R) substrate after 2 hrs by scintillation counting analysis


J Med Chem 56: 1160-70 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)