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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50045386   
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
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.30n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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2.5n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM21398
PNG
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)
Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
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8.80n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50009307
PNG
(DITOLYLGUANIDINE | Di-o-tolylguanidine)
Show SMILES Cc1ccccc1NC(=N)Nc1ccccc1C
Show InChI InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
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70n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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71n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m1/s1
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88n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m0/s1
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230n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain membranes incubated for 150 mins by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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256n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM50036734
PNG
((S)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m0/s1
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353n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM50036738
PNG
((R)-4-(4-Chloro-phenyl)-1-[4-(4-fluoro-phenyl)-4-h...)
Show SMILES O[C@H](CCCN1CCC(O)(CC1)c1ccc(Cl)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H25ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,20,25-26H,1-2,11-15H2/t20-/m1/s1
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1.28E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))
BDBM50059787
PNG
(CHEMBL3393790)
Show SMILES OC1(CCN(CCC[C@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m0/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Rattus norvegicus (rat))
BDBM50059789
PNG
(CHEMBL3393789)
Show SMILES OC1(CCN(CCC[C@@H](OC(=O)CCCc2ccccc2)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C31H35ClFNO3/c32-27-15-13-26(14-16-27)31(36)19-22-34(23-20-31)21-5-9-29(25-11-17-28(33)18-12-25)37-30(35)10-4-8-24-6-2-1-3-7-24/h1-3,6-7,11-18,29,36H,4-5,8-10,19-23H2/t29-/m1/s1
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>5.00E+3n/an/an/an/an/an/an/an/a



Universit£ degli Studi di Chieti Gabriele D'Annunzio

Curated by ChEMBL


Assay Description
Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method


Eur J Med Chem 90: 1-9 (2015)


Article DOI: 10.1016/j.ejmech.2014.11.012
BindingDB Entry DOI: 10.7270/Q2WS8VWN
More data for this
Ligand-Target Pair