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Compile Data Set for Download or QSAR

Found 5154 hits with Last Name = 'claremon' and Initial = 'd'   
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
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474799
PNG
(CHEMBL416690)
Show SMILES Cc1ccc(CC2CCN(Cc3nc4cc(O)ccc4[nH]3)CC2)cc1
Show InChI InChI=1S/C21H25N3O/c1-15-2-4-16(5-3-15)12-17-8-10-24(11-9-17)14-21-22-19-7-6-18(25)13-20(19)23-21/h2-7,13,17,25H,8-12,14H2,1H3,(H,22,23)
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0.400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124914
PNG
(CHEMBL161180 | N-(3,5-Dichloro-benzyl)-4-trifluoro...)
Show SMILES NC(=NCc1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1 |w:2.2|
Show InChI InChI=1S/C15H11Cl2F3N2O/c16-11-5-9(6-12(17)7-11)8-22-14(21)10-1-3-13(4-2-10)23-15(18,19)20/h1-7H,8H2,(H2,21,22)
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0.600n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474791
PNG
(CHEMBL65693)
Show SMILES CS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C21H19N3O3S/c1-28(25,26)24-16-9-12-19-20(14-16)23-21(22-19)13-15-7-10-18(11-8-15)27-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,22,23)
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0.680n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124885
PNG
((E)-N-(2-Methoxy-benzyl)-3-phenyl-acrylamidine | C...)
Show SMILES COc1ccccc1CN=C(N)C=Cc1ccccc1 |w:9.9,13.14|
Show InChI InChI=1S/C17H18N2O/c1-20-16-10-6-5-9-15(16)13-19-17(18)12-11-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,18,19)
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0.700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474809
PNG
(CHEMBL65454)
Show SMILES Oc1ccc2[nH]c(CN3CCC(Cc4c(F)cccc4F)CC3)nc2c1
Show InChI InChI=1S/C20H21F2N3O/c21-16-2-1-3-17(22)15(16)10-13-6-8-25(9-7-13)12-20-23-18-5-4-14(26)11-19(18)24-20/h1-5,11,13,26H,6-10,12H2,(H,23,24)
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0.820n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474789
PNG
(CHEMBL68134)
Show SMILES Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4F)CC3)nc2c1
Show InChI InChI=1S/C20H22FN3O/c21-17-4-2-1-3-15(17)11-14-7-9-24(10-8-14)13-20-22-18-6-5-16(25)12-19(18)23-20/h1-6,12,14,25H,7-11,13H2,(H,22,23)
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0.850n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50204862
PNG
(CHEMBL436521 | N-(2-((4-benzylpiperidin-1-yl)methy...)
Show SMILES CS(=O)(=O)Nc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
Show InChI InChI=1S/C21H26N4O2S/c1-28(26,27)24-18-7-8-19-20(14-18)23-21(22-19)15-25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-8,14,17,24H,9-13,15H2,1H3,(H,22,23)
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0.990n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50016400
PNG
(2,6-Dimethyl-4-(2-methylsulfanyl-3-nitro-phenyl)-1...)
Show SMILES CCOC(=O)C1=C(C)[N-]C(C)=C(C1c1cccc(c1SC)[N+]([O-])=O)C(=[OH+])OCC |c:5,10|
Show InChI InChI=1S/C20H24N2O6S/c1-6-27-19(23)15-11(3)21-12(4)16(20(24)28-7-2)17(15)13-9-8-10-14(22(25)26)18(13)29-5/h8-10,17H,6-7H2,1-5H3,(H,21,23,24)
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
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US Patent
1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304505
PNG
((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304526
PNG
((R)-5-cyclopropyl-2-(4-(4-fluoro-3-(methylsulfonyl...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Br)c(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H22BrF3N4O2S/c1-12(2)16-11-26(13-5-4-6-14(9-13)30(3,28)29)7-8-27(16)18-24-10-15(20)17(25-18)19(21,22)23/h4-6,9-10,12,16H,7-8,11H2,1-3H3/t16-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304444
PNG
((R)-(4-(3-isopropyl-4-(5-(prop-1-en-2-yl)-4-(trifl...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)=C)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H29F3N4O3S/c1-14(2)18-11-27-22(28-21(18)23(24,25)26)30-9-8-29(12-19(30)15(3)4)17-7-6-16(13-31)20(10-17)34(5,32)33/h6-7,10-11,15,19,31H,1,8-9,12-13H2,2-5H3/t19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304452
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CSCc1cnc(nc1C(F)(F)F)N1CCN(C[C@H]1C(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26F4N4O2S2/c1-13(2)17-11-28(15-5-6-16(22)18(9-15)33(4,30)31)7-8-29(17)20-26-10-14(12-32-3)19(27-20)21(23,24)25/h5-6,9-10,13,17H,7-8,11-12H2,1-4H3/t17-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177012
PNG
(CHEMBL3814153 | US10144715, Compound 7-32)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H22F4N4O2S/c1-12(2)15-11-26(13-4-5-14(20)16(10-13)30(3,28)29)8-9-27(15)18-24-7-6-17(25-18)19(21,22)23/h4-7,10,12,15H,8-9,11H2,1-3H3/t15-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Voltage-dependent L-type calcium channel subunit alpha-1C


(Homo sapiens (Human))
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50192752
PNG
(CHEMBL3905741)
Show SMILES COc1ncnc(N2Cc3cn(nc3[C@H]2C(C)C)-c2cccc(c2)S(C)(=O)=O)c1F |r|
Show InChI InChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(9-25(18)19-16(21)20(29-3)23-11-22-19)10-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-8,10-12,18H,9H2,1-4H3/t18-/m1/s1
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1n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474796
PNG
(CHEMBL64941)
Show SMILES Oc1ccc2[nH]c(CN3CCC(Cc4ccc(F)cc4)CC3)nc2c1
Show InChI InChI=1S/C20H22FN3O/c21-16-3-1-14(2-4-16)11-15-7-9-24(10-8-15)13-20-22-18-6-5-17(25)12-19(18)23-20/h1-6,12,15,25H,7-11,13H2,(H,22,23)
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1.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124909
PNG
(CHEMBL159744 | N-(3,5-Dimethyl-benzyl)-4-trifluoro...)
Show SMILES Cc1cc(C)cc(CN=C(N)c2ccc(OC(F)(F)F)cc2)c1 |w:8.7|
Show InChI InChI=1S/C17H17F3N2O/c1-11-7-12(2)9-13(8-11)10-22-16(21)14-3-5-15(6-4-14)23-17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22)
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1.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177010
PNG
(CHEMBL3814006)
Show SMILES CS(=O)(=O)c1cc(ccc1CO)-c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)s1
Show InChI InChI=1S/C27H24F3NO5S3/c1-38(33,34)26-15-20(11-12-21(26)18-32)24-14-13-22(37-24)17-31(16-19-7-3-2-4-8-19)39(35,36)25-10-6-5-9-23(25)27(28,29)30/h2-15,32H,16-18H2,1H3
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1.30n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50143890
PNG
(2-(4-Benzyl-piperidin-1-ylmethyl)-3H-benzoimidazol...)
Show SMILES Oc1ccc2nc(CN3CCC(Cc4ccccc4)CC3)[nH]c2c1
Show InChI InChI=1S/C20H23N3O/c24-17-6-7-18-19(13-17)22-20(21-18)14-23-10-8-16(9-11-23)12-15-4-2-1-3-5-15/h1-7,13,16,24H,8-12,14H2,(H,21,22)
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304616
PNG
((S)-2-isopropyl-4-(3-(methylsulfonyl)phenyl)-1-(((...)
Show SMILES CC(C)[C@H]1CN(CCN1C(=O)C1CC[C@@](C)(O)CC1)c1cccc(c1)S(C)(=O)=O |r,wU:14.16,wD:3.2,14.15,(-5.5,4.22,;-3.96,4.22,;-3.19,2.89,;-3.19,5.56,;-1.65,5.56,;-.88,6.89,;-1.65,8.22,;-3.19,8.22,;-3.96,6.89,;-5.5,6.89,;-6.27,5.56,;-6.27,8.22,;-7.81,8.22,;-8.58,9.56,;-7.81,10.89,;-8.58,12.22,;-7.04,12.22,;-6.27,10.89,;-5.5,9.56,;.66,6.89,;1.43,5.56,;2.97,5.56,;3.74,6.89,;2.97,8.22,;1.43,8.22,;3.74,9.56,;2.97,10.89,;5.07,10.33,;5.07,8.79,)|
Show InChI InChI=1S/C22H34N2O4S/c1-16(2)20-15-23(18-6-5-7-19(14-18)29(4,27)28)12-13-24(20)21(25)17-8-10-22(3,26)11-9-17/h5-7,14,16-17,20,26H,8-13,15H2,1-4H3/t17?,20-,22-/m1/s1
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
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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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
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304419
PNG
((R)-(2-fluoro-4-(4-(5-(hydroxymethyl)-4-(trifluoro...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1cc(F)c(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26F4N4O4S/c1-12(2)17-9-28(14-6-16(22)15(11-31)18(7-14)34(3,32)33)4-5-29(17)20-26-8-13(10-30)19(27-20)21(23,24)25/h6-8,12,17,30-31H,4-5,9-11H2,1-3H3/t17-/m0/s1
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304681
PNG
((4-((S)-3-isopropyl-4-(((1r,4S)-4-methoxy-4-(trifl...)
Show SMILES CO[C@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F |r,wU:2.1,wD:5.5,12.13,2.32,(-4.86,4.25,;-5.95,3.16,;-5.55,1.67,;-4.06,2.07,;-2.98,.98,;-3.37,-.51,;-2.28,-1.59,;-.8,-1.2,;-.4,.29,;1.09,.69,;2.18,-.4,;1.78,-1.89,;.29,-2.28,;-.11,-3.77,;-1.59,-4.17,;.98,-4.86,;3.67,,;4.75,-1.09,;6.24,-.69,;6.64,.8,;8.13,1.2,;8.53,2.68,;5.55,1.89,;4.06,1.49,;5.95,3.37,;7.44,2.98,;6.35,4.86,;4.46,3.77,;-4.86,-.9,;-5.95,.18,;-7.04,2.07,;-8.53,2.47,;-6.64,3.56,;-7.44,.58,)|
Show InChI InChI=1S/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23-/m1/s1
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Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304523
PNG
((R)-2-isopropyl-1-(6-methyl-5-(trifluoromethyl)pyr...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ccc(c(C)n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26F3N3O2S/c1-14(2)19-13-26(16-6-5-7-17(12-16)30(4,28)29)10-11-27(19)20-9-8-18(15(3)25-20)21(22,23)24/h5-9,12,14,19H,10-11,13H2,1-4H3/t19-/m0/s1
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304525
PNG
((R)-2-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C(C)(C)O)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H28F4N4O3S/c1-13(2)17-12-29(14-6-7-16(23)18(10-14)34(5,32)33)8-9-30(17)20-27-11-15(22(24,25)26)19(28-20)21(3,4)31/h6-7,10-11,13,17,31H,8-9,12H2,1-5H3/t17-/m0/s1
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2n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
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 1/2B


(Homo sapiens (Human))
BDBM50474808
PNG
(CHEMBL65314)
Show SMILES CCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C22H21N3O3S/c1-2-29(26,27)25-17-10-13-20-21(15-17)24-22(23-20)14-16-8-11-19(12-9-16)28-18-6-4-3-5-7-18/h3-13,15,25H,2,14H2,1H3,(H,23,24)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304682
PNG
((4-((S)-3-isopropyl-4-(((1s,4R)-4-methoxy-4-(trifl...)
Show SMILES CO[C@@]1(CC[C@H](CN2CCN(C[C@@H]2C(C)C)c2ccc(CO)c(c2)S(C)(=O)=O)CC1)C(F)(F)F |r,wU:2.32,wD:5.5,12.13,2.1,(-4.86,4.25,;-5.95,3.16,;-5.55,1.67,;-4.06,2.07,;-2.98,.98,;-3.37,-.51,;-2.28,-1.59,;-.8,-1.2,;-.4,.29,;1.09,.69,;2.18,-.4,;1.78,-1.89,;.29,-2.28,;-.11,-3.77,;-1.59,-4.17,;.98,-4.86,;3.67,,;4.75,-1.09,;6.24,-.69,;6.64,.8,;8.13,1.2,;8.53,2.68,;5.55,1.89,;4.06,1.49,;5.95,3.37,;7.44,2.98,;6.35,4.86,;4.46,3.77,;-4.86,-.9,;-5.95,.18,;-7.04,2.07,;-8.53,2.47,;-6.64,3.56,;-7.44,.58,)|
Show InChI InChI=1S/C24H37F3N2O4S/c1-17(2)21-15-28(20-6-5-19(16-30)22(13-20)34(4,31)32)11-12-29(21)14-18-7-9-23(33-3,10-8-18)24(25,26)27/h5-6,13,17-18,21,30H,7-12,14-16H2,1-4H3/t18-,21-,23+/m1/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM304505
PNG
((R)-5-chloro-2-(4-(4-fluoro-3-(methylsulfonyl)phen...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(C)(C)C)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H30ClFN4O2S/c1-14(2)18-13-27(15-7-8-17(24)19(11-15)31(6,29)30)9-10-28(18)21-25-12-16(23)20(26-21)22(3,4)5/h7-8,11-12,14,18H,9-10,13H2,1-6H3/t18-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-alpha


(Homo sapiens (Human))
BDBM50177016
PNG
(CHEMBL3814501)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(Cl)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H21ClF4N4O2S/c1-11(2)15-10-27(12-4-5-14(21)16(8-12)31(3,29)30)6-7-28(15)18-25-9-13(20)17(26-18)19(22,23)24/h4-5,8-9,11,15H,6-7,10H2,1-3H3/t15-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRalpha ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304431
PNG
(1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(C(C)O)c(n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26F4N4O3S/c1-12(2)17-11-28(14-5-6-16(22)18(9-14)33(4,31)32)7-8-29(17)20-26-10-15(13(3)30)19(27-20)21(23,24)25/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3/t13?,17-/m0/s1
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Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304524
PNG
(1-(2-((R)-4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(n1)C#N)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C20H21F4N5O2S/c1-12(2)17-11-28(13-4-5-15(21)18(8-13)32(3,30)31)6-7-29(17)19-26-10-14(20(22,23)24)16(9-25)27-19/h4-5,8,10,12,17H,6-7,11H2,1-3H3/t17-/m0/s1
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Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177015
PNG
(CHEMBL3814206 | US10144715, Compound 19-1)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(CO)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50192753
PNG
(CHEMBL3985591)
Show SMILES CC(C)[C@H]1N(Cc2cn(nc12)-c1cccc(c1)S(C)(=O)=O)c1cc(nc(C)n1)C(F)(F)F |r|
Show InChI InChI=1S/C21H22F3N5O2S/c1-12(2)20-19-14(10-28(20)18-9-17(21(22,23)24)25-13(3)26-18)11-29(27-19)15-6-5-7-16(8-15)32(4,30)31/h5-9,11-12,20H,10H2,1-4H3/t20-/m1/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Displacement of radiolabeled T0901317 from LXRbeta LBD (unknown origin)


Bioorg Med Chem Lett 26: 5044-5050 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.089
BindingDB Entry DOI: 10.7270/Q28P62GC
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304512
PNG
((R)-2-(2-(4-(4-(hydroxymethyl)-3-(methylsulfonyl)p...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(CO)c(n1)C(F)(F)F)c1ccc(-c2nc(C)cs2)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H28F3N5O3S2/c1-14(2)19-11-31(7-8-32(19)23-28-10-16(12-33)21(30-23)24(25,26)27)17-5-6-18(20(9-17)37(4,34)35)22-29-15(3)13-36-22/h5-6,9-10,13-14,19,33H,7-8,11-12H2,1-4H3/t19-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304514
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)c(n1)C(F)(F)F)C(=O)OCc1ccccc1 |r|
Show InChI InChI=1S/C26H34BF3N4O4/c1-17(2)20-15-33(23(35)36-16-18-10-8-7-9-11-18)12-13-34(20)22-31-14-19(21(32-22)26(28,29)30)27-37-24(3,4)25(5,6)38-27/h7-11,14,17,20H,12-13,15-16H2,1-6H3/t20-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304522
PNG
((R)-2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-iso...)
Show SMILES CC(C)[C@@H]1CN(CCN1c1ncc(c(C)n1)C(F)(F)F)c1ccc(F)c(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C20H24F4N4O2S/c1-12(2)17-11-27(14-5-6-16(21)18(9-14)31(4,29)30)7-8-28(17)19-25-10-15(13(3)26-19)20(22,23)24/h5-6,9-10,12,17H,7-8,11H2,1-4H3/t17-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304441
PNG
((R)-5-(4-(5-acetyl-4-(trifluoromethyl)pyrimidin-2-...)
Show SMILES CNS(=O)(=O)c1cc(ccc1F)N1CCN([C@@H](C1)c1ccc(F)cc1)c1ncc(C(C)=O)c(n1)C(F)(F)F |r|
Show InChI InChI=1S/C24H22F5N5O3S/c1-14(35)18-12-31-23(32-22(18)24(27,28)29)34-10-9-33(13-20(34)15-3-5-16(25)6-4-15)17-7-8-19(26)21(11-17)38(36,37)30-2/h3-8,11-12,20,30H,9-10,13H2,1-2H3/t20-/m0/s1
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3n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 1/2B


(Homo sapiens (Human))
BDBM50474792
PNG
(CHEMBL63200)
Show SMILES Oc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C20H16N2O2/c23-15-8-11-18-19(13-15)22-20(21-18)12-14-6-9-17(10-7-14)24-16-4-2-1-3-5-16/h1-11,13,23H,12H2,(H,21,22)
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3.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cel...


J Med Chem 47: 2089-96 (2004)


Article DOI: 10.1021/jm030483s
BindingDB Entry DOI: 10.7270/Q2348P41
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50203311
PNG
(4-methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-pi...)
Show SMILES Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
Show InChI InChI=1S/C19H24N4O2/c1-15-3-5-17(6-4-15)14-25-19(24)23-11-7-16(8-12-23)13-22-18-20-9-2-10-21-18/h2-6,9-10,16H,7-8,11-14H2,1H3,(H,20,21,22)
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3.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
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))
BDBM50203310
PNG
(4-ethylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-pip...)
Show SMILES CCc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
Show InChI InChI=1S/C20H26N4O2/c1-2-16-4-6-18(7-5-16)15-26-20(25)24-12-8-17(9-13-24)14-23-19-21-10-3-11-22-19/h3-7,10-11,17H,2,8-9,12-15H2,1H3,(H,21,22,23)
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells


J Med Chem 50: 807-19 (2007)


Article DOI: 10.1021/jm060983w
BindingDB Entry DOI: 10.7270/Q2FX7944
More data for this
Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B


(Homo sapiens (Human))
BDBM50124923
PNG
(CHEMBL162080 | N-(3,5-Dimethyl-benzyl)-4-trifluoro...)
Show SMILES Cc1cc(C)cc(CN=C(N)c2ccc(cc2)C(F)(F)F)c1 |w:8.7|
Show InChI InChI=1S/C17H17F3N2/c1-11-7-12(2)9-13(8-11)10-22-16(21)14-3-5-15(6-4-14)17(18,19)20/h3-9H,10H2,1-2H3,(H2,21,22)
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3.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of NMDA receptor-specific [3H]-ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells


Bioorg Med Chem Lett 13: 697-700 (2003)


BindingDB Entry DOI: 10.7270/Q2FX78TP
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM304438
PNG
(2-fluoro-5-((3R)-4-(5-(1-hydroxyethyl)-4-(trifluor...)
Show SMILES CNS(=O)(=O)c1cc(ccc1F)N1CCN([C@@H](C1)C(C)C)c1ncc(C(C)O)c(n1)C(F)(F)F |r|
Show InChI InChI=1S/C21H27F4N5O3S/c1-12(2)17-11-29(14-5-6-16(22)18(9-14)34(32,33)26-4)7-8-30(17)20-27-10-15(13(3)31)19(28-20)21(23,24)25/h5-6,9-10,12-13,17,26,31H,7-8,11H2,1-4H3/t13?,17-/m0/s1
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

US Patent


Assay Description
Compounds of the invention were assessed in a competition binding assay where different concentrations of compounds were incubated with the LXR ligan...


US Patent US10144715 (2018)


BindingDB Entry DOI: 10.7270/Q2PV6NFD
More data for this
Ligand-Target Pair
Oxysterols receptor LXR-beta


(Homo sapiens (Human))
BDBM50177011
PNG
(CHEMBL3815014 | US10144715, Compound 7-13)
Show SMILES CC(C)[C@@H]1CN(CCN1c1nccc(n1)C(F)(F)F)c1cccc(c1)S(C)(=O)=O |r|
Show InChI InChI=1S/C19H23F3N4O2S/c1-13(2)16-12-25(14-5-4-6-15(11-14)29(3,27)28)9-10-26(16)18-23-8-7-17(24-18)19(20,21)22/h4-8,11,13,16H,9-10,12H2,1-3H3/t16-/m0/s1
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4n/an/an/an/an/an/an/an/a



Vitae Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]TO901317 from LXRbeta ligand binding domain (unknown origin) after 30 mins by liquid scintillation counting


J Med Chem 59: 3264-71 (2016)


Article DOI: 10.1021/acs.jmedchem.5b02029
BindingDB Entry DOI: 10.7270/Q2XP76V7
More data for this
Ligand-Target Pair
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