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BDBM50142692 CHEMBL3759092

SMILES: [H][C@]12Cc3ccc(O)cc3[C@](C)(CCN1CCC(=O)Nc1ccccc1)[C@H]2C

InChI Key: InChIKey=VGNUFLUEYYNYCK-WRJOCEHANA-N

Data: 5 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 7 hits for monomerid = 50142692   
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
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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PubMed
0.830n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at mu opioid receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (human))
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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29n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Binding affinity at delta opioid receptor (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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33n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPN from rat DOR expressed in EE-HEK293 cell membranes by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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PubMed
49n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPN from rat MOR expressed in EE-HEK293 cell membranes by liquid scintillation counting


Citation and Details
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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PubMed
7.50E+3n/an/an/an/an/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Activity at human KOR expressed in EE-HEK293 cells assessed as pEC50 for effect on (-)U50,488H-induced response (Rvb = 6.2 +/- 0.04 No_unit)


Citation and Details
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(MOUSE)
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
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PubMed
n/an/an/an/a 1.26E+5n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Antagonist activity at DOR in CD1 mouse vas deferens assessed as pEC50 for DPDPE-induced inhibition of EFS-evoked contractions at 1 uM incubated for ...


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50142692
PNG
(CHEMBL3759092)
Show SMILES C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCC(=O)Nc1ccccc1
Show InChI InChI=1/C23H28N2O2/c1-16-21-14-17-8-9-19(26)15-20(17)23(16,2)11-13-25(21)12-10-22(27)24-18-6-4-3-5-7-18/h3-9,15-16,21,26H,10-14H2,1-2H3,(H,24,27)/t16-,21+,23+/s2
UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem

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PubMed
n/an/an/an/a 794n/an/an/an/a



University of Catania

Curated by ChEMBL


Assay Description
Agonist activity at MOR in Dunkin-Hartley guinea pig ileum assessed as inhibition of EFS-induced contractions incubated for 60 mins


Citation and Details
More data for this
Ligand-Target Pair