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BDBM50185312 CHEMBL3823787

SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12

InChI Key: InChIKey=NXRHUNYYQWAEPD-ZTMACLEXNA-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 = 50185312   
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))
BDBM50185312
PNG
(CHEMBL3823787)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C32H37N3O3/c1-20-15-25(36)16-21(2)26(20)19-28(33)31(37)34-29-13-14-35(32(38)24-9-6-10-24)30-12-11-23(18-27(29)30)17-22-7-4-3-5-8-22/h3-5,7-8,11-12,15-16,18,24,28-29,36H,6,9-10,13-14,17,19,33H2,1-2H3,(H,34,37)/t28-,29+/s2
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PubMed
0.150n/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))
BDBM50185312
PNG
(CHEMBL3823787)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C32H37N3O3/c1-20-15-25(36)16-21(2)26(20)19-28(33)31(37)34-29-13-14-35(32(38)24-9-6-10-24)30-12-11-23(18-27(29)30)17-22-7-4-3-5-8-22/h3-5,7-8,11-12,15-16,18,24,28-29,36H,6,9-10,13-14,17,19,33H2,1-2H3,(H,34,37)/t28-,29+/s2
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0.230n/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/kappa/delta


(Homo sapiens (Human))
BDBM50185312
PNG
(CHEMBL3823787)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C32H37N3O3/c1-20-15-25(36)16-21(2)26(20)19-28(33)31(37)34-29-13-14-35(32(38)24-9-6-10-24)30-12-11-23(18-27(29)30)17-22-7-4-3-5-8-22/h3-5,7-8,11-12,15-16,18,24,28-29,36H,6,9-10,13-14,17,19,33H2,1-2H3,(H,34,37)/t28-,29+/s2
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56n/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))
BDBM50185312
PNG
(CHEMBL3823787)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C32H37N3O3/c1-20-15-25(36)16-21(2)26(20)19-28(33)31(37)34-29-13-14-35(32(38)24-9-6-10-24)30-12-11-23(18-27(29)30)17-22-7-4-3-5-8-22/h3-5,7-8,11-12,15-16,18,24,28-29,36H,6,9-10,13-14,17,19,33H2,1-2H3,(H,34,37)/t28-,29+/s2
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n/an/an/an/a 2.10n/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 & delta


(Rattus norvegicus (rat))
BDBM50185312
PNG
(CHEMBL3823787)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CCC2)c2ccc(Cc3ccccc3)cc12 |r|
Show InChI InChI=1/C32H37N3O3/c1-20-15-25(36)16-21(2)26(20)19-28(33)31(37)34-29-13-14-35(32(38)24-9-6-10-24)30-12-11-23(18-27(29)30)17-22-7-4-3-5-8-22/h3-5,7-8,11-12,15-16,18,24,28-29,36H,6,9-10,13-14,17,19,33H2,1-2H3,(H,34,37)/t28-,29+/s2
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PubMed
n/an/an/an/a 5.10n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Agonist activity at rat DOR 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