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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50005309   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
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 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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50035471
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(3-isothiocyanato...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(c1)N=C=S)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
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MCE
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PubMed
n/an/a 2.20n/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
Mu-type 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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PubMed
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
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM50035471
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(3-isothiocyanato...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(c1)N=C=S)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
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n/an/a>1.00E+3n/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
Mu-type opioid receptor


(GUINEA PIG)
BDBM50035471
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(3-isothiocyanato...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(c1)N=C=S)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
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PubMed
n/an/a 1.80E+3n/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
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50035471
PNG
(2-(3,4-Dichloro-phenyl)-N-[(S)-1-(3-isothiocyanato...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(c1)N=C=S)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C22H23Cl2N3OS/c1-26(22(28)12-16-7-8-19(23)20(24)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)25-15-29/h4-8,11,13,21H,2-3,9-10,12,14H2,1H3/t21-/m1/s1
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PubMed
n/an/an/a 2.40n/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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PubMed
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