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BDBM50142697 CHEMBL3759294

SMILES: CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1

InChI Key: InChIKey=WULOQGGUYZIMME-CDBQTOHENA-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 = 50142697   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50142697
PNG
(CHEMBL3759294)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1/C34H42N6O6S2/c1-2-3-11-26-32(44)39-28(30(36)42)18-47-48-19-29(40-31(43)25(35)16-20-12-14-23(41)15-13-20)34(46)38-27(33(45)37-26)17-22-9-6-8-21-7-4-5-10-24(21)22/h4-10,12-15,25-29,41H,2-3,11,16-19,35H2,1H3,(H2,36,42)(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t25-,26-,27-,28+,29-/s2
PDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.650n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat mu opioid receptor transfected in C6 cells by liquid scintillation counting assay


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


BindingDB Entry DOI: 10.7270/Q2R2137W
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50142697
PNG
(CHEMBL3759294)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1/C34H42N6O6S2/c1-2-3-11-26-32(44)39-28(30(36)42)18-47-48-19-29(40-31(43)25(35)16-20-12-14-23(41)15-13-20)34(46)38-27(33(45)37-26)17-22-9-6-8-21-7-4-5-10-24(21)22/h4-10,12-15,25-29,41H,2-3,11,16-19,35H2,1H3,(H2,36,42)(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t25-,26-,27-,28+,29-/s2
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12n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat delta opioid receptor transfected in C6 cells by liquid scintillation counting assay


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


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


(Rattus norvegicus (rat))
BDBM50142697
PNG
(CHEMBL3759294)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1/C34H42N6O6S2/c1-2-3-11-26-32(44)39-28(30(36)42)18-47-48-19-29(40-31(43)25(35)16-20-12-14-23(41)15-13-20)34(46)38-27(33(45)37-26)17-22-9-6-8-21-7-4-5-10-24(21)22/h4-10,12-15,25-29,41H,2-3,11,16-19,35H2,1H3,(H2,36,42)(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t25-,26-,27-,28+,29-/s2
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UniProtKB/SwissProt

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n/an/an/an/a 5.10n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at rat mu opioid receptor transfected in C6 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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50142697
PNG
(CHEMBL3759294)
Show SMILES CCCC[C@@H]1NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CSSC[C@@H](NC1=O)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 |r|
Show InChI InChI=1/C34H42N6O6S2/c1-2-3-11-26-32(44)39-28(30(36)42)18-47-48-19-29(40-31(43)25(35)16-20-12-14-23(41)15-13-20)34(46)38-27(33(45)37-26)17-22-9-6-8-21-7-4-5-10-24(21)22/h4-10,12-15,25-29,41H,2-3,11,16-19,35H2,1H3,(H2,36,42)(H,37,45)(H,38,46)(H,39,44)(H,40,43)/t25-,26-,27-,28+,29-/s2
PDB

Reactome pathway
KEGG

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 22n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at rat delta opioid receptor transfected in C6 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