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BDBM50204324 CHEMBL3952259

SMILES: [H][C@@]12CCC[C@@]3([H])N(C)CC[C@@]([H])(c4cc5ccccc5nc4[C@@H]1CC)[C@]23[H]

InChI Key: InChIKey=KEJODPUXDHGKCO-WWSZJXDANA-N

Data: 4 KI

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50204324   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50204324
PNG
(CHEMBL3952259)
Show SMILES CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3C)c2cc3ccccc3nc12
Show InChI InChI=1/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/s2
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Article
PubMed
189n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]pentazocine from guinea pig sigma1 receptor measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 5689-5694 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.065
BindingDB Entry DOI: 10.7270/Q25H7J7R
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50204324
PNG
(CHEMBL3952259)
Show SMILES CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3C)c2cc3ccccc3nc12
Show InChI InChI=1/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/s2
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PubMed
3.49E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]U69593 from KOR (unknown origin) expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 5689-5694 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.065
BindingDB Entry DOI: 10.7270/Q25H7J7R
More data for this
Ligand-Target Pair
Cannabinoid receptor 1/Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50204324
PNG
(CHEMBL3952259)
Show SMILES CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3C)c2cc3ccccc3nc12
Show InChI InChI=1/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from human MOR expressed in HEK cells after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 5689-5694 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.065
BindingDB Entry DOI: 10.7270/Q25H7J7R
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50204324
PNG
(CHEMBL3952259)
Show SMILES CC[C@@H]1[C@H]2CCC[C@@H]3[C@@H]2[C@@H](CCN3C)c2cc3ccccc3nc12
Show InChI InChI=1/C22H28N2/c1-3-15-16-8-6-10-20-21(16)17(11-12-24(20)2)18-13-14-7-4-5-9-19(14)23-22(15)18/h4-5,7,9,13,15-17,20-21H,3,6,8,10-12H2,1-2H3/t15-,16-,17+,20-,21+/s2
PDB

Reactome pathway
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UniChem

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Article
PubMed
>1.00E+4n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Displacement of [3H]DADLE from human DOR expressed in HEK cells measured after 90 mins by microbeta scintillation counting method


Bioorg Med Chem Lett 26: 5689-5694 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.065
BindingDB Entry DOI: 10.7270/Q25H7J7R
More data for this
Ligand-Target Pair