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BDBM50022672 CHEMBL3298266

SMILES: COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1

InChI Key: InChIKey=FQGDIYVVDKJSNC-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 = 50022672   
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)
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 662n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified TrkA cytoplasmic domain (unknown origin) by HTRF assay


J Med Chem 57: 5800-16 (2014)

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


(Homo Sapiens)
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/an/a 27n/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)
BDBM50022672
PNG
(CHEMBL3298266)
Show SMILES COc1cc(ccc1-n1cnc(C)c1)-c1cn(CC(=O)Nc2cc(nn2-c2ccccc2)C2CC2)nn1
Show InChI InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 47n/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)