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BDBM50021992 CHEMBL3299005

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-QKNQBKEWSA-N

Data: 8 KI  2 IC50  3 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 13 hits for monomerid = 50021992   
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


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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9.40n/an/an/an/an/an/an/an/a



Mercachem

Curated by ChEMBL


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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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9.70n/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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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9.70n/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)

More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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9.70n/an/an/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]U-69593 from kappa-opoid receptor in guinea pig brain membrane


Bioorg Med Chem 22: 3316-24 (2014)

More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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15n/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


Citation and Details
More data for this
Ligand-Target Pair
mu/kappa opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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160n/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)

More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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497n/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


Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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2.36E+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)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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n/an/an/an/a 149n/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


Citation and Details
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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n/an/an/an/a 110n/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


Citation and Details
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


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


Bioorg Med Chem 22: 3316-24 (2014)

More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institut f£r Pharmazeutische und Medizinische Chemie der Universit£t M£nster

Curated by ChEMBL


Assay Description
Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting


Bioorg Med Chem 22: 3316-24 (2014)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50021992
PNG
(CHEMBL3299005)
Show SMILES COC(=O)N1CCN([C@@H]2[C@H](CCC[C@@H]12)N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/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+/m0/s1
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n/an/an/an/a 110n/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)

More data for this
Ligand-Target Pair