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BDBM50130758 CHEMBL3634395

SMILES: [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=PAVYSOUZQLFNIW-UJXNBJCCNA-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 = 50130758   
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))
BDBM50130758
PNG
(CHEMBL3634395)
Show SMILES [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/s2
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PC sid
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20n/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
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50130758
PNG
(CHEMBL3634395)
Show SMILES [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/s2
UniProtKB/SwissProt

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PC sid
UniChem

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PubMed
309n/an/an/an/an/an/an/an/a



Mercachem

Curated by ChEMBL


Assay Description
Displacement of [3H]-DAMGO from mu 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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50130758
PNG
(CHEMBL3634395)
Show SMILES [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/s2
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520n/an/an/an/an/an/an/an/a



Mercachem

Curated by ChEMBL


Assay Description
Displacement of [3H]-DPDPE from delta opioid receptor in rat 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))
BDBM50130758
PNG
(CHEMBL3634395)
Show SMILES [H][C@]12CCC[C@@H](N3CCCC3)[C@]1([H])N(CCN2C(=O)OC)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1/C22H29Cl2N3O3/c1-30-22(29)26-11-12-27(20(28)14-15-7-8-16(23)17(24)13-15)21-18(5-4-6-19(21)26)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19+,21+/s2
PDB

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KEGG

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PC cid
PC sid
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PubMed
n/an/an/an/a 125n/an/an/an/a



Mercachem

Curated by ChEMBL


Assay Description
Agonist activity at kappa opioid receptor in human HEK293 cells after 30 mins by [35S]GTPgammaS binding assay


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


BindingDB Entry DOI: 10.7270/Q2CV4KJC
More data for this
Ligand-Target Pair