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BDBM50185330 CHEMBL3824356

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

InChI Key: InChIKey=JUZGQKDSNUFOCQ-SPFVONBBNA-N

Data: 3 KI  1 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 = 50185330   
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))
BDBM50185330
PNG
(CHEMBL3824356)
Show SMILES COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/s2
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0.320n/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))
BDBM50185330
PNG
(CHEMBL3824356)
Show SMILES COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/s2
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1n/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))
BDBM50185330
PNG
(CHEMBL3824356)
Show SMILES COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/s2
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190n/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))
BDBM50185330
PNG
(CHEMBL3824356)
Show SMILES COC(=O)N1CC[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)c2cc(Cc3ccc4ccccc4c3)ccc12 |r|
Show InChI InChI=1/C33H35N3O4/c1-20-14-26(37)15-21(2)27(20)19-29(34)32(38)35-30-12-13-36(33(39)40-3)31-11-9-23(18-28(30)31)16-22-8-10-24-6-4-5-7-25(24)17-22/h4-11,14-15,17-18,29-30,37H,12-13,16,19,34H2,1-3H3,(H,35,38)/t29-,30+/s2
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n/an/an/an/a 0.390n/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