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BDBM50346473 CHEMBL1782987::rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diaza-bicyclo[4.2.2]decane::rel-(1RS,2SR,6SR)-7-benzyl-9-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-yl)-7,9-diazabicyclo[4.2.2]decane

SMILES: Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl

InChI Key: InChIKey=XSQRHBCVIUUUJP-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 = 50346473   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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150n/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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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175n/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))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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221n/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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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314n/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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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324n/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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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378n/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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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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)
BDBM50346473
PNG
(CHEMBL1782987 | rel-(1RS,2RS,6SR)-7-benzyl-9-[2-(3...)
Show SMILES Clc1ccc(CC(=O)N2CC3CCCC(C2CN3Cc2ccccc2)N2CCCC2)cc1Cl |TLB:25:14:8.9:17.16,THB:18:17:8.9:14.13.12.11|
Show InChI InChI=1S/C27H33Cl2N3O/c28-23-12-11-21(15-24(23)29)16-27(33)32-18-22-9-6-10-25(30-13-4-5-14-30)26(32)19-31(22)17-20-7-2-1-3-8-20/h1-3,7-8,11-12,15,22,25-26H,4-6,9-10,13-14,16-19H2
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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