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BDBM50035476 CHEMBL413530::N-[(S)-1-(3-Amino-phenyl)-2-pyrrolidin-1-yl-ethyl]-2-(3,4-dichloro-phenyl)-N-methyl-acetamide

SMILES: CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1

InChI Key: InChIKey=GZGGYQMNFMHDFI-HXUWFJFHSA-N

Data: 5 IC50  1 Kd

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 6 hits for monomerid = 50035476   
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
mu/kappa opioid receptor


(GUINEA PIG)
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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PC sid
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n/an/a 31n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for mu opioid receptor in guinea pig brain membranes; using 2 nM [3H]-DAMGO as radioligand


J Med Chem 37: 4490-8 (1995)


BindingDB Entry DOI: 10.7270/Q2MW2G5Z
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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n/an/a 89n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity for delta opioid receptor in guinea pig brain membranes; using 2 nM [3H]-DPDPE as radioligand


J Med Chem 37: 4490-8 (1995)


BindingDB Entry DOI: 10.7270/Q2MW2G5Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Mus musculus (Mouse))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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Article
PubMed
n/an/a 0.120n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated mouse vas deferens (MVD) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
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n/an/an/a 3.40n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Tested for competitive covalent binding of compound against k opioid receptor in guinea pig brain membrane; using [3H]-U-69,593 as radioligand


J Med Chem 37: 4490-8 (1995)


BindingDB Entry DOI: 10.7270/Q2MW2G5Z
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
PDB

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Article
PubMed
n/an/a 0.170n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibitory activity against Opioid receptor kappa 1 in electrically stimulated guinea pig longitudinal ileal muscle (GPI) preparation.


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50035476
PNG
(CHEMBL413530 | N-[(S)-1-(3-Amino-phenyl)-2-pyrroli...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(N)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(21(27)12-15-7-8-18(22)19(23)11-15)20(14-26-9-2-3-10-26)16-5-4-6-17(24)13-16/h4-8,11,13,20H,2-3,9-10,12,14,24H2,1H3/t20-/m1/s1
PDB

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UniChem

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PubMed
n/an/a 0.000320n/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity kappa opioid receptor in guinea pig brain membranes; using 1 nM [3H]-U69,593 as radioligand


J Med Chem 37: 4490-8 (1995)


BindingDB Entry DOI: 10.7270/Q2MW2G5Z
More data for this
Ligand-Target Pair