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BDBM50521442 CHEMBL4464497

SMILES: OC(=O)C(F)(F)F.COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C

InChI Key: InChIKey=CZAPISOUPRDNGI-JIDHJSLPSA-N

Data: 3 KI  1 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 = 50521442   
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
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50521442
PNG
(CHEMBL4464497)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1S/C26H30N2O3.C2HF3O2/c1-17-11-22(29)12-18(2)23(17)15-24(27)26(30)28-16-21-14-20(9-10-25(21)31-3)13-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,14,24,29H,13,15-16,27H2,1-3H3,(H,28,30);(H,6,7)/t24-;/m0./s1
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3.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from rat mu-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scintil...


J Med Chem 62: 4142-4157 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00219
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50521442
PNG
(CHEMBL4464497)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1S/C26H30N2O3.C2HF3O2/c1-17-11-22(29)12-18(2)23(17)15-24(27)26(30)28-16-21-14-20(9-10-25(21)31-3)13-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,14,24,29H,13,15-16,27H2,1-3H3,(H,28,30);(H,6,7)/t24-;/m0./s1
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22n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from rat delta-type opioid receptor expressed in rat C6 cell membranes incubated for 1 hr in shaker by liquid scin...


J Med Chem 62: 4142-4157 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00219
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50521442
PNG
(CHEMBL4464497)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1S/C26H30N2O3.C2HF3O2/c1-17-11-22(29)12-18(2)23(17)15-24(27)26(30)28-16-21-14-20(9-10-25(21)31-3)13-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,14,24,29H,13,15-16,27H2,1-3H3,(H,28,30);(H,6,7)/t24-;/m0./s1
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610n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scint...


J Med Chem 62: 4142-4157 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00219
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Rattus norvegicus (rat))
BDBM50521442
PNG
(CHEMBL4464497)
Show SMILES OC(=O)C(F)(F)F.COc1ccc(Cc2ccccc2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C |r|
Show InChI InChI=1S/C26H30N2O3.C2HF3O2/c1-17-11-22(29)12-18(2)23(17)15-24(27)26(30)28-16-21-14-20(9-10-25(21)31-3)13-19-7-5-4-6-8-19;3-2(4,5)1(6)7/h4-12,14,24,29H,13,15-16,27H2,1-3H3,(H,28,30);(H,6,7)/t24-;/m0./s1
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n/an/an/an/a 264n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 ...


J Med Chem 62: 4142-4157 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00219
More data for this
Ligand-Target Pair