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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50047404   
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))
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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PubMed
6.30n/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 sigma1 receptor in guinea pig brain homogenate incubated for 120 mins by solid scintillation counting analy...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50007677
PNG
((+)-threo 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy...)
Show SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21+/m0/s1
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10n/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]ifenprodil from recombinant human GluN2B expressed in mouse L(tk-) cell membranes incubated for 120 mins by microbeta scintillati...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50079387
PNG
(1-(4-Chloro-phenyl)-2-[4-(4-fluoro-benzyl)-piperid...)
Show SMILES OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C20H23ClFNO/c21-18-5-3-17(4-6-18)20(24)14-23-11-9-16(10-12-23)13-15-1-7-19(22)8-2-15/h1-8,16,20,24H,9-14H2
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13n/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]ifenprodil from recombinant human GluN2B expressed in mouse L(tk-) cell membranes incubated for 120 mins by microbeta scintillati...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50204884
PNG
(6-(2-(4-(4-fluorobenzyl)piperidin-1-yl)ethylsulfin...)
Show SMILES Fc1ccc(CC2CCN(CCS(=O)c3ccc4[nH]c(=O)oc4c3)CC2)cc1
Show InChI InChI=1S/C21H23FN2O3S/c22-17-3-1-15(2-4-17)13-16-7-9-24(10-8-16)11-12-28(26)18-5-6-19-20(14-18)27-21(25)23-19/h1-6,14,16H,7-13H2,(H,23,25)
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30n/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
Binding affinity to GluN2B (unknown origin)


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
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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89n/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 sigma1 receptor in guinea pig brain homogenate incubated for 120 mins by solid scintillation counting analy...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50007677
PNG
((+)-threo 4-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy...)
Show SMILES C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1
Show InChI InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3/t16-,21+/m0/s1
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125n/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 sigma1 receptor in guinea pig brain homogenate incubated for 120 mins by solid scintillation counting analy...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50165202
PNG
(CHEMBL3797704)
Show SMILES Cn1c2cc3CCCC(Cc3cc2n(C)c1=O)NCCCc1ccccc1
Show InChI InChI=1S/C23H29N3O/c1-25-21-15-18-11-6-12-20(14-19(18)16-22(21)26(2)23(25)27)24-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,15-16,20,24H,6-7,10-14H2,1-2H3
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697n/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]ifenprodil from recombinant human GluN2B expressed in mouse L(tk-) cell membranes incubated for 120 mins by microbeta scintillati...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Cavia porcellus (Guinea pig))
BDBM50165202
PNG
(CHEMBL3797704)
Show SMILES Cn1c2cc3CCCC(Cc3cc2n(C)c1=O)NCCCc1ccccc1
Show InChI InChI=1S/C23H29N3O/c1-25-21-15-18-11-6-12-20(14-19(18)16-22(21)26(2)23(25)27)24-13-7-10-17-8-4-3-5-9-17/h3-5,8-9,15-16,20,24H,6-7,10-14H2,1-2H3
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4.00E+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 sigma1 receptor in guinea pig brain homogenate incubated for 120 mins by solid scintillation counting analy...


Eur J Med Chem 116: 136-146 (2016)


Article DOI: 10.1016/j.ejmech.2016.03.065
BindingDB Entry DOI: 10.7270/Q261126Q
More data for this
Ligand-Target Pair