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Compile Data Set for Download or QSAR

Found 24 hits Enz. Inhib. hit(s) with all data for entry = 50020337   
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
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212688
PNG
(2-(3,5-dimethyl-benzyl)-5-trifluoromethoxy-2,3-dih...)
Show SMILES Cc1cc(C)cc(CN2Cc3cc(OC(F)(F)F)ccc3C2=N)c1
Show InChI InChI=1S/C18H17F3N2O/c1-11-5-12(2)7-13(6-11)9-23-10-14-8-15(24-18(19,20)21)3-4-16(14)17(23)22/h3-8,22H,9-10H2,1-2H3
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212685
PNG
(2-benzofuran-7-ylmethyl-5-trifluoromethoxy-2,3-dih...)
Show SMILES FC(F)(F)Oc1ccc2C(=N)N(Cc3cccc4ccoc34)Cc2c1
Show InChI InChI=1S/C18H13F3N2O2/c19-18(20,21)25-14-4-5-15-13(8-14)10-23(17(15)22)9-12-3-1-2-11-6-7-24-16(11)12/h1-8,22H,9-10H2
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2.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212684
PNG
(2-(2-methoxy-benzyl)-5-trifluoromethoxy-2,3-dihydr...)
Show SMILES COc1ccccc1CN1Cc2cc(OC(F)(F)F)ccc2C1=N
Show InChI InChI=1S/C17H15F3N2O2/c1-23-15-5-3-2-4-11(15)9-22-10-12-8-13(24-17(18,19)20)6-7-14(12)16(22)21/h2-8,21H,9-10H2,1H3
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212687
PNG
(2-(3-chloro-benzyl)-5-trifluoromethoxy-2,3-dihydro...)
Show SMILES FC(F)(F)Oc1ccc2C(=N)N(Cc3cccc(Cl)c3)Cc2c1
Show InChI InChI=1S/C16H12ClF3N2O/c17-12-3-1-2-10(6-12)8-22-9-11-7-13(23-16(18,19)20)4-5-14(11)15(22)21/h1-7,21H,8-9H2
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212681
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(3-chlor...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1cccc(Cl)c1 |t:13|
Show InChI InChI=1S/C16H11Cl2F3N2O/c17-11-3-1-2-9(6-11)13-8-22-15(23-13)10-4-5-14(12(18)7-10)24-16(19,20)21/h1-7,13H,8H2,(H,22,23)
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66n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124907
PNG
(4-trifluoromethoxy-N-(2-trifluoromethyl-benzyl)-be...)
Show SMILES NC(=NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1 |w:2.2|
Show InChI InChI=1S/C16H12F6N2O/c17-15(18,19)13-4-2-1-3-11(13)9-24-14(23)10-5-7-12(8-6-10)25-16(20,21)22/h1-8H,9H2,(H2,23,24)
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72n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212682
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-metho...)
Show SMILES COc1ccccc1C1CNC(=N1)c1ccc(OC(F)(F)F)c(Cl)c1 |c:12|
Show InChI InChI=1S/C17H14ClF3N2O2/c1-24-14-5-3-2-4-11(14)13-9-22-16(23-13)10-6-7-15(12(18)8-10)25-17(19,20)21/h2-8,13H,9H2,1H3,(H,22,23)
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212680
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(3,5-dic...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1cc(Cl)cc(Cl)c1 |t:13|
Show InChI InChI=1S/C16H10Cl3F3N2O/c17-10-3-9(4-11(18)6-10)13-7-23-15(24-13)8-1-2-14(12(19)5-8)25-16(20,21)22/h1-6,13H,7H2,(H,23,24)
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223n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212683
PNG
(5-(3-chlorophenyl)-2-(4-(trifluoromethoxy)phenyl)-...)
Show SMILES FC(F)(F)Oc1ccc(cc1)C1=NC(CN1)c1cccc(Cl)c1 |t:12|
Show InChI InChI=1S/C16H12ClF3N2O/c17-12-3-1-2-11(8-12)14-9-21-15(22-14)10-4-6-13(7-5-10)23-16(18,19)20/h1-8,14H,9H2,(H,21,22)
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296n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212690
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-(trif...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1ccccc1C(F)(F)F |t:13|
Show InChI InChI=1S/C17H11ClF6N2O/c18-12-7-9(5-6-14(12)27-17(22,23)24)15-25-8-13(26-15)10-3-1-2-4-11(10)16(19,20)21/h1-7,13H,8H2,(H,25,26)
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353n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212679
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-(trif...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1ccccc1OC(F)(F)F |t:13|
Show InChI InChI=1S/C17H11ClF6N2O2/c18-11-7-9(5-6-14(11)28-17(22,23)24)15-25-8-12(26-15)10-3-1-2-4-13(10)27-16(19,20)21/h1-7,12H,8H2,(H,25,26)
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505n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212689
PNG
((Z)-7-phenyl-2-(4-(trifluoromethoxy)phenyl)-4,5,6,...)
Show SMILES FC(F)(F)Oc1ccc(cc1)C1=NCCCC(N1)c1ccccc1 |t:12|
Show InChI InChI=1S/C18H17F3N2O/c19-18(20,21)24-15-10-8-14(9-11-15)17-22-12-4-7-16(23-17)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2,(H,22,23)
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4.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212686
PNG
(6-phenyl-2-(4-(trifluoromethoxy)phenyl)-1,4,5,6-te...)
Show SMILES OC1CNC(=NC1c1ccccc1)c1ccc(OC(F)(F)F)cc1 |c:4|
Show InChI InChI=1S/C17H15F3N2O2/c18-17(19,20)24-13-8-6-12(7-9-13)16-21-10-14(23)15(22-16)11-4-2-1-3-5-11/h1-9,14-15,23H,10H2,(H,21,22)
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7.35E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to NMDA NR2B receptor


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212684
PNG
(2-(2-methoxy-benzyl)-5-trifluoromethoxy-2,3-dihydr...)
Show SMILES COc1ccccc1CN1Cc2cc(OC(F)(F)F)ccc2C1=N
Show InChI InChI=1S/C17H15F3N2O2/c1-23-15-5-3-2-4-11(15)9-22-10-12-8-13(24-17(18,19)20)6-7-14(12)16(22)21/h2-8,21H,9-10H2,1H3
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n/an/a 5.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212685
PNG
(2-benzofuran-7-ylmethyl-5-trifluoromethoxy-2,3-dih...)
Show SMILES FC(F)(F)Oc1ccc2C(=N)N(Cc3cccc4ccoc34)Cc2c1
Show InChI InChI=1S/C18H13F3N2O2/c19-18(20,21)25-14-4-5-15-13(8-14)10-23(17(15)22)9-12-3-1-2-11-6-7-24-16(11)12/h1-8,22H,9-10H2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212688
PNG
(2-(3,5-dimethyl-benzyl)-5-trifluoromethoxy-2,3-dih...)
Show SMILES Cc1cc(C)cc(CN2Cc3cc(OC(F)(F)F)ccc3C2=N)c1
Show InChI InChI=1S/C18H17F3N2O/c1-11-5-12(2)7-13(6-11)9-23-10-14-8-15(24-18(19,20)21)3-4-16(14)17(23)22/h3-8,22H,9-10H2,1-2H3
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n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124907
PNG
(4-trifluoromethoxy-N-(2-trifluoromethyl-benzyl)-be...)
Show SMILES NC(=NCc1ccccc1C(F)(F)F)c1ccc(OC(F)(F)F)cc1 |w:2.2|
Show InChI InChI=1S/C16H12F6N2O/c17-15(18,19)13-4-2-1-3-11(13)9-24-14(23)10-5-7-12(8-6-10)25-16(20,21)22/h1-8H,9H2,(H2,23,24)
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n/an/a 47n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212687
PNG
(2-(3-chloro-benzyl)-5-trifluoromethoxy-2,3-dihydro...)
Show SMILES FC(F)(F)Oc1ccc2C(=N)N(Cc3cccc(Cl)c3)Cc2c1
Show InChI InChI=1S/C16H12ClF3N2O/c17-12-3-1-2-10(6-12)8-22-9-11-7-13(23-16(18,19)20)4-5-14(11)15(22)21/h1-7,21H,8-9H2
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212682
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-metho...)
Show SMILES COc1ccccc1C1CNC(=N1)c1ccc(OC(F)(F)F)c(Cl)c1 |c:12|
Show InChI InChI=1S/C17H14ClF3N2O2/c1-24-14-5-3-2-4-11(14)13-9-22-16(23-13)10-6-7-15(12(18)8-10)25-17(19,20)21/h2-8,13H,9H2,1H3,(H,22,23)
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n/an/a 108n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212681
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(3-chlor...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1cccc(Cl)c1 |t:13|
Show InChI InChI=1S/C16H11Cl2F3N2O/c17-11-3-1-2-9(6-11)13-8-22-15(23-13)10-4-5-14(12(18)7-10)24-16(19,20)21/h1-7,13H,8H2,(H,22,23)
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n/an/a 266n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212690
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-(trif...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1ccccc1C(F)(F)F |t:13|
Show InChI InChI=1S/C17H11ClF6N2O/c18-12-7-9(5-6-14(12)27-17(22,23)24)15-25-8-13(26-15)10-3-1-2-4-11(10)16(19,20)21/h1-7,13H,8H2,(H,25,26)
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n/an/a 1.27E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212683
PNG
(5-(3-chlorophenyl)-2-(4-(trifluoromethoxy)phenyl)-...)
Show SMILES FC(F)(F)Oc1ccc(cc1)C1=NC(CN1)c1cccc(Cl)c1 |t:12|
Show InChI InChI=1S/C16H12ClF3N2O/c17-12-3-1-2-11(8-12)14-9-21-15(22-14)10-4-6-13(7-5-10)23-16(18,19)20/h1-8,14H,9H2,(H,21,22)
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n/an/a 1.98E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212679
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(2-(trif...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1ccccc1OC(F)(F)F |t:13|
Show InChI InChI=1S/C17H11ClF6N2O2/c18-11-7-9(5-6-14(11)28-17(22,23)24)15-25-8-12(26-15)10-3-1-2-4-13(10)27-16(19,20)21/h1-7,12H,8H2,(H,25,26)
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n/an/a 3.48E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50212680
PNG
(2-(3-chloro-4-(trifluoromethoxy)phenyl)-5-(3,5-dic...)
Show SMILES FC(F)(F)Oc1ccc(cc1Cl)C1=NC(CN1)c1cc(Cl)cc(Cl)c1 |t:13|
Show InChI InChI=1S/C16H10Cl3F3N2O/c17-10-3-9(4-11(18)6-10)13-7-23-15(24-13)8-1-2-14(12(19)5-8)25-16(20,21)22/h1-6,13H,7H2,(H,23,24)
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n/an/a 3.67E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at NMDA NR2B receptor assessed as calcium flux


Bioorg Med Chem Lett 17: 3997-4000 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.084
BindingDB Entry DOI: 10.7270/Q21J99GV
More data for this
Ligand-Target Pair