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BDBM50022676 CHEMBL3298269

SMILES: FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)-c2nccs2)C2CC2)cc1

InChI Key: InChIKey=VXBUABPTAFKXED-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 = 50022676   
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
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50022676
PNG
(CHEMBL3298269)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)-c2nccs2)C2CC2)cc1
Show InChI InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 4.23E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of phsophorylated TrkA (unknown origin) assessed as inhibition of fluorescently-labelled substrate phosphorylation by CALIPER enzymatic as...


J Med Chem 57: 5800-16 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50022676
PNG
(CHEMBL3298269)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)-c2nccs2)C2CC2)cc1
Show InChI InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/an/a 400n/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged TrkA (unknown origin) after 1 hr by SPR method


J Med Chem 57: 5800-16 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM50022676
PNG
(CHEMBL3298269)
Show SMILES FC(F)(F)Oc1ccc(NC(=O)N(Cc2cccc(c2)-c2nccs2)C2CC2)cc1
Show InChI InChI=1S/C21H18F3N3O2S/c22-21(23,24)29-18-8-4-16(5-9-18)26-20(28)27(17-6-7-17)13-14-2-1-3-15(12-14)19-25-10-11-30-19/h1-5,8-12,17H,6-7,13H2,(H,26,28)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 549n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human TrkA expressed in human U2OS cells assessed as inhibition of NGF-induced maximum response after 1 hr by beta-galactosidase assay


J Med Chem 57: 5800-16 (2014)

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