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BDBM50055069 CHEMBL3323516

SMILES: Clc1ccc(CC(=O)N2CCN(Cc3cnc[nH]3)C3CCCC(C23)N2CCCC2)cc1Cl

InChI Key: InChIKey=BXXLIKZKZZPALA-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 = 50055069   
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))
BDBM50055069
PNG
(CHEMBL3323516)
Show SMILES Clc1ccc(CC(=O)N2CCN(Cc3cnc[nH]3)C3CCCC(C23)N2CCCC2)cc1Cl
Show InChI InChI=1/C24H31Cl2N5O/c25-19-7-6-17(12-20(19)26)13-23(32)31-11-10-30(15-18-14-27-16-28-18)22-5-3-4-21(24(22)31)29-8-1-2-9-29/h6-7,12,14,16,21-22,24H,1-5,8-11,13,15H2,(H,27,28)
PDB

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PC sid
UniChem
Article
PubMed
4.30n/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))
BDBM50055069
PNG
(CHEMBL3323516)
Show SMILES Clc1ccc(CC(=O)N2CCN(Cc3cnc[nH]3)C3CCCC(C23)N2CCCC2)cc1Cl
Show InChI InChI=1/C24H31Cl2N5O/c25-19-7-6-17(12-20(19)26)13-23(32)31-11-10-30(15-18-14-27-16-28-18)22-5-3-4-21(24(22)31)29-8-1-2-9-29/h6-7,12,14,16,21-22,24H,1-5,8-11,13,15H2,(H,27,28)
PDB

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44n/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))
BDBM50055069
PNG
(CHEMBL3323516)
Show SMILES Clc1ccc(CC(=O)N2CCN(Cc3cnc[nH]3)C3CCCC(C23)N2CCCC2)cc1Cl
Show InChI InChI=1/C24H31Cl2N5O/c25-19-7-6-17(12-20(19)26)13-23(32)31-11-10-30(15-18-14-27-16-28-18)22-5-3-4-21(24(22)31)29-8-1-2-9-29/h6-7,12,14,16,21-22,24H,1-5,8-11,13,15H2,(H,27,28)
PDB

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4.69E+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))
BDBM50055069
PNG
(CHEMBL3323516)
Show SMILES Clc1ccc(CC(=O)N2CCN(Cc3cnc[nH]3)C3CCCC(C23)N2CCCC2)cc1Cl
Show InChI InChI=1/C24H31Cl2N5O/c25-19-7-6-17(12-20(19)26)13-23(32)31-11-10-30(15-18-14-27-16-28-18)22-5-3-4-21(24(22)31)29-8-1-2-9-29/h6-7,12,14,16,21-22,24H,1-5,8-11,13,15H2,(H,27,28)
PDB

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n/an/an/an/a 56n/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