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BDBM50027433 CHEMBL603370::GR-89696

SMILES: COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=HJUAKZYKCANOOZ-UHFFFAOYNA-N

Data: 3 KI  5 IC50

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 8 hits for monomerid = 50027433   
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))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
0.360n/an/an/an/an/an/an/an/a



Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [(3)H]U69593 from mu opioid receptor


J Med Chem 53: 4212-22 (2010)


Article DOI: 10.1021/jm100182p
BindingDB Entry DOI: 10.7270/Q2PZ59RZ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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0.360n/an/an/an/an/an/an/an/a



Mercachem

Curated by ChEMBL


Assay Description
Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting


Bioorg Med Chem Lett 25: 5326-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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360n/an/an/an/an/an/an/an/a



Mercachem

Curated by ChEMBL


Assay Description
Binding affinity to kappa opioid receptor (unknown origin)


Bioorg Med Chem Lett 25: 5326-30 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4KJC
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0410n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 0.0180n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against delta specific tissue of hamster vas deferens


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
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n/an/a 6n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL




J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair
Opioid receptors; mu/kappa/delta


(Homo sapiens (Human))
BDBM50027433
PNG
(CHEMBL603370 | GR-89696)
Show SMILES COC(=O)N1CCN(C(CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
PDB

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PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Glaxo Group Research Ltd.

Curated by ChEMBL


Assay Description
In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.


J Med Chem 36: 2075-83 (1993)


BindingDB Entry DOI: 10.7270/Q2D50NKJ
More data for this
Ligand-Target Pair