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BDBM50425524 CHEMBL2313628

SMILES: CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cccc(Cl)c1

InChI Key: InChIKey=GTFUIVFMMYKZKW-UHFFFAOYSA-N

Data: 2 KI

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 2 hits for monomerid = 50425524   
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
Substance-P receptor


(Homo sapiens (Human))
BDBM50425524
PNG
(CHEMBL2313628)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O2/c1-4-25(32)31(22-9-7-8-20(27)18-22)21-12-14-28(15-13-21)16-17-29-23-10-5-6-11-24(23)30(19(2)3)26(29)33/h5-11,18,21H,2,4,12-17H2,1,3H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at NK1 receptor (unknown origin)


J Med Chem 56: 1197-210 (2013)


Article DOI: 10.1021/jm301653f
BindingDB Entry DOI: 10.7270/Q2HT2QM2
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50425524
PNG
(CHEMBL2313628)
Show SMILES CCC(=O)N(C1CCN(CCn2c3ccccc3n(C(C)=C)c2=O)CC1)c1cccc(Cl)c1
Show InChI InChI=1S/C26H31ClN4O2/c1-4-25(32)31(22-9-7-8-20(27)18-22)21-12-14-28(15-13-21)16-17-29-23-10-5-6-11-24(23)30(19(2)3)26(29)33/h5-11,18,21H,2,4,12-17H2,1,3H3
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
37n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to MOR (unknown origin)


J Med Chem 56: 1197-210 (2013)


Article DOI: 10.1021/jm301653f
BindingDB Entry DOI: 10.7270/Q2HT2QM2
More data for this
Ligand-Target Pair