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BDBM50346472 CHEMBL1782985::rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-Dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diaza-bicyclo[4.2.2]decane-7-carboxylate::rel-(1RS,2SR,6SR)-methyl9-[2-(3,4-Dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diaza-bicyclo[4.2.2]decane-7-carboxylate

SMILES: COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1

InChI Key: InChIKey=AXYUYAKZZNNKDG-UHFFFAOYSA-N

Data: 8 KI

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 8 hits for monomerid = 50346472   
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))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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65n/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]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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333n/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]U69593 from kappa opioid receptor in guinea pig brain membranes after 150 mins by scintillation counting


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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452n/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]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/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]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/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]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/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]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/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]DAMGO from mu opioid receptor in guinea pig brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346472
PNG
(CHEMBL1782985 | rel-(1RS,2RS,6SR)-methyl9-[2-(3,4-...)
Show SMILES COC(=O)N1CC2C(CCCC1CN2C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1 |TLB:2:4:13.12:7.8.9.10,THB:25:7:13.12:4.5|
Show InChI InChI=1S/C22H29Cl2N3O3/c1-30-22(29)26-14-20-19(25-9-2-3-10-25)6-4-5-16(26)13-27(20)21(28)12-15-7-8-17(23)18(24)11-15/h7-8,11,16,19-20H,2-6,9-10,12-14H2,1H3
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>1.00E+3n/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]DPDPE from delta opioid receptor in rat brain membranes


Eur J Med Chem 46: 1972-82 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.064
BindingDB Entry DOI: 10.7270/Q2PV6KQ5
More data for this
Ligand-Target Pair