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BDBM50190371 1-{3-[4-(tert-butyl)phenyl]-5-[2-(N,N-dimethylamino)ethyl]-(1,2,4-triazol-4-yl)}-3-phenol::CHEMBL377786

SMILES: CN(C)CCc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1

InChI Key: InChIKey=GXCHDJZRSKYWDS-UHFFFAOYSA-N

Data: 3 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50190371   
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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50190371
PNG
(1-{3-[4-(tert-butyl)phenyl]-5-[2-(N,N-dimethylamin...)
Show SMILES CN(C)CCc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
900n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey and UMDNJ Informatics Institute

Curated by ChEMBL


Assay Description
Inhibition of (-)-[9-3H]bremazocine binding to delta opioid receptor expressed in HEK293 cells


J Med Chem 49: 4044-7 (2006)


Article DOI: 10.1021/jm0601250
BindingDB Entry DOI: 10.7270/Q29S1RV1
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50190371
PNG
(1-{3-[4-(tert-butyl)phenyl]-5-[2-(N,N-dimethylamin...)
Show SMILES CN(C)CCc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
PDB

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Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey and UMDNJ Informatics Institute

Curated by ChEMBL


Assay Description
Inhibition of (-)-[9-3H]bremazocine binding to mu opioid receptor expressed in HEK293 cells


J Med Chem 49: 4044-7 (2006)


Article DOI: 10.1021/jm0601250
BindingDB Entry DOI: 10.7270/Q29S1RV1
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50190371
PNG
(1-{3-[4-(tert-butyl)phenyl]-5-[2-(N,N-dimethylamin...)
Show SMILES CN(C)CCc1nnc(-c2ccc(cc2)C(C)(C)C)n1-c1cccc(O)c1
Show InChI InChI=1S/C22H28N4O/c1-22(2,3)17-11-9-16(10-12-17)21-24-23-20(13-14-25(4)5)26(21)18-7-6-8-19(27)15-18/h6-12,15,27H,13-14H2,1-5H3
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Medicine and Dentistry of New Jersey and UMDNJ Informatics Institute

Curated by ChEMBL


Assay Description
Inhibition of (-)-[9-3H]bremazocine binding to kappa opioid receptor expressed in HEK293 cells


J Med Chem 49: 4044-7 (2006)


Article DOI: 10.1021/jm0601250
BindingDB Entry DOI: 10.7270/Q29S1RV1
More data for this
Ligand-Target Pair