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BDBM50055072 CHEMBL3323520

SMILES: CC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=WYIGAGMGNRKYEG-UHFFFAOYNA-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 = 50055072   
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))
BDBM50055072
PNG
(CHEMBL3323520)
Show SMILES CC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
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PC cid
PC sid
UniChem
Article
PubMed
24n/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))
BDBM50055072
PNG
(CHEMBL3323520)
Show SMILES CC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
PDB

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PC sid
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200n/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
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM50055072
PNG
(CHEMBL3323520)
Show SMILES CC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
PDB

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2.80E+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))
BDBM50055072
PNG
(CHEMBL3323520)
Show SMILES CC(=O)N1CCN(C2C(CCCC12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1/C22H29Cl2N3O2/c1-15(28)26-11-12-27(21(29)14-16-7-8-17(23)18(24)13-16)22-19(5-4-6-20(22)26)25-9-2-3-10-25/h7-8,13,19-20,22H,2-6,9-12,14H2,1H3
PDB

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n/an/an/an/a 330n/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