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BDBM50142622 CHEMBL3758292

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1

InChI Key: InChIKey=XRZTZWCPHAJWJQ-NQJIZXJYNA-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 = 50142622   
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50142622
PNG
(CHEMBL3758292)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26+/s2
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PC cid
PC sid
UniChem
PubMed
0.0210n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at delta opioid receptor (unknown origin)


Eur J Med Chem 108: 211-28 (2016)


BindingDB Entry DOI: 10.7270/Q2R2137W
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50142622
PNG
(CHEMBL3758292)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26+/s2
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0.5n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at mu opioid receptor (unknown origin)


Eur J Med Chem 108: 211-28 (2016)


BindingDB Entry DOI: 10.7270/Q2R2137W
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50142622
PNG
(CHEMBL3758292)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26+/s2
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n/an/an/an/a 0.0813n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at human delta-opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay


Eur J Med Chem 108: 211-28 (2016)


BindingDB Entry DOI: 10.7270/Q2R2137W
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50142622
PNG
(CHEMBL3758292)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCc1nc2ccccc2[nH]1 |r|
Show InChI InChI=1/C29H31N5O3/c1-17-11-21(35)12-18(2)22(17)14-23(30)29(37)34-16-20-8-4-3-7-19(20)13-26(34)28(36)31-15-27-32-24-9-5-6-10-25(24)33-27/h3-12,23,26,35H,13-16,30H2,1-2H3,(H,31,36)(H,32,33)/t23-,26+/s2
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n/an/an/an/a 0.0200n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at delta-opioid receptor in mouse vas deferens


Eur J Med Chem 108: 211-28 (2016)


BindingDB Entry DOI: 10.7270/Q2R2137W
More data for this
Ligand-Target Pair