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BDBM50185315 CHEMBL3823958

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12

InChI Key: InChIKey=RQVAKFTYFHCKSG-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 = 50185315   
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))
BDBM50185315
PNG
(CHEMBL3823958)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C34H35N3O3/c1-22-17-27(38)18-23(2)28(22)21-30(35)33(39)36-31-15-16-37(34(40)26-11-7-4-8-12-26)32-14-13-25(20-29(31)32)19-24-9-5-3-6-10-24/h3-14,17-18,20,30-31,38H,15-16,19,21,35H2,1-2H3,(H,36,39)/t30-,31+/s2
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0.0800n/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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50185315
PNG
(CHEMBL3823958)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C34H35N3O3/c1-22-17-27(38)18-23(2)28(22)21-30(35)33(39)36-31-15-16-37(34(40)26-11-7-4-8-12-26)32-14-13-25(20-29(31)32)19-24-9-5-3-6-10-24/h3-14,17-18,20,30-31,38H,15-16,19,21,35H2,1-2H3,(H,36,39)/t30-,31+/s2
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0.240n/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50185315
PNG
(CHEMBL3823958)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C34H35N3O3/c1-22-17-27(38)18-23(2)28(22)21-30(35)33(39)36-31-15-16-37(34(40)26-11-7-4-8-12-26)32-14-13-25(20-29(31)32)19-24-9-5-3-6-10-24/h3-14,17-18,20,30-31,38H,15-16,19,21,35H2,1-2H3,(H,36,39)/t30-,31+/s2
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39n/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))
BDBM50185315
PNG
(CHEMBL3823958)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C34H35N3O3/c1-22-17-27(38)18-23(2)28(22)21-30(35)33(39)36-31-15-16-37(34(40)26-11-7-4-8-12-26)32-14-13-25(20-29(31)32)19-24-9-5-3-6-10-24/h3-14,17-18,20,30-31,38H,15-16,19,21,35H2,1-2H3,(H,36,39)/t30-,31+/s2
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n/an/an/an/a 2.60n/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
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50185315
PNG
(CHEMBL3823958)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C34H35N3O3/c1-22-17-27(38)18-23(2)28(22)21-30(35)33(39)36-31-15-16-37(34(40)26-11-7-4-8-12-26)32-14-13-25(20-29(31)32)19-24-9-5-3-6-10-24/h3-14,17-18,20,30-31,38H,15-16,19,21,35H2,1-2H3,(H,36,39)/t30-,31+/s2
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n/an/an/an/a 430n/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