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BDBM50185326 CHEMBL3823186

SMILES: CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12

InChI Key: InChIKey=JTRYMXBQTYBRPF-XLXAPLRVNA-N

Data: 3 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 5 hits for monomerid = 50185326   
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 & delta


(Rattus norvegicus (rat))
BDBM50185326
PNG
(CHEMBL3823186)
Show SMILES CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C34H37N3O3/c1-4-33(39)37-14-13-31(36-34(40)30(35)20-28-21(2)15-27(38)16-22(28)3)29-19-24(10-12-32(29)37)17-23-9-11-25-7-5-6-8-26(25)18-23/h5-12,15-16,18-19,30-31,38H,4,13-14,17,20,35H2,1-3H3,(H,36,40)/t30-,31+/s2
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0.210n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat DOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting


J Med Chem 59: 4985-98 (2016)


BindingDB Entry DOI: 10.7270/Q28917SS
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50185326
PNG
(CHEMBL3823186)
Show SMILES CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C34H37N3O3/c1-4-33(39)37-14-13-31(36-34(40)30(35)20-28-21(2)15-27(38)16-22(28)3)29-19-24(10-12-32(29)37)17-23-9-11-25-7-5-6-8-26(25)18-23/h5-12,15-16,18-19,30-31,38H,4,13-14,17,20,35H2,1-3H3,(H,36,40)/t30-,31+/s2
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0.280n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from rat MOR transfected in rat C6 cell membranes after 1 hr by liquid scintillation counting


J Med Chem 59: 4985-98 (2016)


BindingDB Entry DOI: 10.7270/Q28917SS
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50185326
PNG
(CHEMBL3823186)
Show SMILES CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C34H37N3O3/c1-4-33(39)37-14-13-31(36-34(40)30(35)20-28-21(2)15-27(38)16-22(28)3)29-19-24(10-12-32(29)37)17-23-9-11-25-7-5-6-8-26(25)18-23/h5-12,15-16,18-19,30-31,38H,4,13-14,17,20,35H2,1-3H3,(H,36,40)/t30-,31+/s2
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58n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human KOR expressed in CHO cell membranes after 1 hr by liquid scintillation counting


J Med Chem 59: 4985-98 (2016)


BindingDB Entry DOI: 10.7270/Q28917SS
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50185326
PNG
(CHEMBL3823186)
Show SMILES CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C34H37N3O3/c1-4-33(39)37-14-13-31(36-34(40)30(35)20-28-21(2)15-27(38)16-22(28)3)29-19-24(10-12-32(29)37)17-23-9-11-25-7-5-6-8-26(25)18-23/h5-12,15-16,18-19,30-31,38H,4,13-14,17,20,35H2,1-3H3,(H,36,40)/t30-,31+/s2
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n/an/an/an/a 13n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Agonist activity at rat MOR transfected in rat C6 cell membranes after 1 hr by [35S]GTPgammaS assay


J Med Chem 59: 4985-98 (2016)


BindingDB Entry DOI: 10.7270/Q28917SS
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50185326
PNG
(CHEMBL3823186)
Show SMILES CCC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C34H37N3O3/c1-4-33(39)37-14-13-31(36-34(40)30(35)20-28-21(2)15-27(38)16-22(28)3)29-19-24(10-12-32(29)37)17-23-9-11-25-7-5-6-8-26(25)18-23/h5-12,15-16,18-19,30-31,38H,4,13-14,17,20,35H2,1-3H3,(H,36,40)/t30-,31+/s2
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n/an/an/an/a>1.40E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS assay


J Med Chem 59: 4985-98 (2016)


BindingDB Entry DOI: 10.7270/Q28917SS
More data for this
Ligand-Target Pair