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BDBM50265525 CHEMBL4092454

SMILES: CC(NCc1nccn1C)c1cccc(O)c1

InChI Key: InChIKey=IJTZJUYZQSNGMO-UHFFFAOYSA-N

Data: 2 KI  2 EC50

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 4 hits for monomerid = 50265525   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
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Article
PubMed
155n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
160n/an/an/an/an/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 8.10E+3n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Agonist activity at KOR (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated overnight by Bright-Glo luminescence...


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50265525
PNG
(CHEMBL4092454)
Show SMILES CC(NCc1nccn1C)c1cccc(O)c1
Show InChI InChI=1S/C13H17N3O/c1-10(11-4-3-5-12(17)8-11)15-9-13-14-6-7-16(13)2/h3-8,10,15,17H,9H2,1-2H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 530n/an/an/an/a



University of Southern California

Curated by ChEMBL


Assay Description
Antagonist activity at human KOR expressed in HEK293T cells coexpressing Gi assessed as Gi-mediated inhibition of cAMP production incubated for 15 mi...


J Med Chem 60: 3070-3081 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00109
BindingDB Entry DOI: 10.7270/Q2VQ354M
More data for this
Ligand-Target Pair