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BDBM50521444 CHEMBL4459283

SMILES: OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1

InChI Key: InChIKey=ZUVAIQJRSZUCJK-CZCBIWLKSA-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 = 50521444   
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))
BDBM50521444
PNG
(CHEMBL4459283)
Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
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8n/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))
BDBM50521444
PNG
(CHEMBL4459283)
Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
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70n/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))
BDBM50521444
PNG
(CHEMBL4459283)
Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
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575n/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))
BDBM50521444
PNG
(CHEMBL4459283)
Show SMILES OC(=O)C(F)(F)F.Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1 |r|
Show InChI InChI=1S/C32H34N2O3.C2HF3O2/c1-22-15-28(35)16-23(2)29(22)19-30(33)32(36)34-20-27-18-26(17-24-9-5-3-6-10-24)13-14-31(27)37-21-25-11-7-4-8-12-25;3-2(4,5)1(6)7/h3-16,18,30,35H,17,19-21,33H2,1-2H3,(H,34,36);(H,6,7)/t30-;/m0./s1
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n/an/an/an/a 107n/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