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BDBM50055066 CHEMBL3323513

SMILES: CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=QZYMRJVVDVLWFH-UHFFFAOYNA-N

Data: 4 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 5 hits for monomerid = 50055066   
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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50055066
PNG
(CHEMBL3323513)
Show SMILES CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H35Cl2N3O/c1-2-3-11-28-14-15-29(23(30)17-18-9-10-19(25)20(26)16-18)24-21(7-6-8-22(24)28)27-12-4-5-13-27/h9-10,16,21-22,24H,2-8,11-15,17H2,1H3
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PC sid
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3.10n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50055066
PNG
(CHEMBL3323513)
Show SMILES CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H35Cl2N3O/c1-2-3-11-28-14-15-29(23(30)17-18-9-10-19(25)20(26)16-18)24-21(7-6-8-22(24)28)27-12-4-5-13-27/h9-10,16,21-22,24H,2-8,11-15,17H2,1H3
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13n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50055066
PNG
(CHEMBL3323513)
Show SMILES CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H35Cl2N3O/c1-2-3-11-28-14-15-29(23(30)17-18-9-10-19(25)20(26)16-18)24-21(7-6-8-22(24)28)27-12-4-5-13-27/h9-10,16,21-22,24H,2-8,11-15,17H2,1H3
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518n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain cortex membranes


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50055066
PNG
(CHEMBL3323513)
Show SMILES CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H35Cl2N3O/c1-2-3-11-28-14-15-29(23(30)17-18-9-10-19(25)20(26)16-18)24-21(7-6-8-22(24)28)27-12-4-5-13-27/h9-10,16,21-22,24H,2-8,11-15,17H2,1H3
PDB

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2.30E+3n/an/an/an/an/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-naloxone from human mu opioid receptor expressed in CHO-K1 cells by scintillation counting analysis


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50055066
PNG
(CHEMBL3323513)
Show SMILES CCCCN1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C24H35Cl2N3O/c1-2-3-11-28-14-15-29(23(30)17-18-9-10-19(25)20(26)16-18)24-21(7-6-8-22(24)28)27-12-4-5-13-27/h9-10,16,21-22,24H,2-8,11-15,17H2,1H3
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n/an/an/an/a 12n/an/an/an/a



Westf£lische Wilhelms-Universit£t M£nster

Curated by ChEMBL


Assay Description
Agonist activity at human kappa opioid receptor expressed in HEK-293 cells assessed as stimulation of [35S]-GTPgammaS binding after 30 mins by liquid...


J Med Chem 57: 6845-60 (2014)


Article DOI: 10.1021/jm500940q
BindingDB Entry DOI: 10.7270/Q2G73GDP
More data for this
Ligand-Target Pair