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Compile Data Set for Download or QSAR

Found 489 hits with Last Name = 'agrawal' and Initial = 'a'   
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
NMDA


()
BDBM50215294
PNG
(2-(N-(6-chloro-7-methyl-2,3-dioxo-1,2,3,4-tetrahyd...)
Show SMILES Cc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CC(O)=O)S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C12H12ClN3O6S/c1-5-3-6-9(15-12(20)11(19)14-6)10(8(5)13)16(4-7(17)18)23(2,21)22/h3H,4H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215283
PNG
(2-(N-(6,7-dichloro-2,3-dioxo-1,2,3,4-tetrahydroqui...)
Show SMILES CS(=O)(=O)N(CC(O)=O)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C11H9Cl2N3O6S/c1-23(21,22)16(3-6(17)18)9-7(13)4(12)2-5-8(9)15-11(20)10(19)14-5/h2H,3H2,1H3,(H,14,19)(H,15,20)(H,17,18)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215284
PNG
(2-(N-(7-chloro-6-methyl-2,3-dioxo-1,2,3,4-tetrahyd...)
Show SMILES Cc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CC(O)=O)S(C)(=O)=O
Show InChI InChI=1S/C12H12ClN3O6S/c1-5-6(13)3-7-9(15-12(20)11(19)14-7)10(5)16(4-8(17)18)23(2,21)22/h3H,4H2,1-2H3,(H,14,19)(H,15,20)(H,17,18)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179830
PNG
((S)-2-(4-(3-(2-chloro-4-cyclohexylphenoxy)propoxy)...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(cc2Cl)C2CCCCC2)cc1)C(O)=O
Show InChI InChI=1S/C27H35ClO4/c1-3-27(2,26(29)30)19-20-10-13-23(14-11-20)31-16-7-17-32-25-15-12-22(18-24(25)28)21-8-5-4-6-9-21/h10-15,18,21H,3-9,16-17,19H2,1-2H3,(H,29,30)/t27-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179833
PNG
((S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)p...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(cc2Cl)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C22H24ClF3O4/c1-3-21(2,20(27)28)14-15-5-8-17(9-6-15)29-11-4-12-30-19-10-7-16(13-18(19)23)22(24,25)26/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,27,28)/t21-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179824
PNG
((S)-2-(4-(3-(2-chloro-4-(trifluoromethoxy)phenoxy)...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H24ClF3O5/c1-3-21(2,20(27)28)14-15-5-7-16(8-6-15)29-11-4-12-30-19-10-9-17(13-18(19)23)31-22(24,25)26/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,27,28)/t21-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215282
PNG
(CHEMBL429296 | N-(6-chloro-7-methyl-2,3-dioxo-1,2,...)
Show SMILES Cc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CCO)S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C12H14ClN3O5S/c1-6-5-7-9(15-12(19)11(18)14-7)10(8(6)13)16(3-4-17)22(2,20)21/h5,17H,3-4H2,1-2H3,(H,14,18)(H,15,19)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179818
PNG
(2-(4-(3-(2-chloro-4-(4-fluorophenoxy)phenoxy)propo...)
Show SMILES CCC(C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H28ClFO5/c1-3-27(2,26(30)31)18-19-5-9-21(10-6-19)32-15-4-16-33-25-14-13-23(17-24(25)28)34-22-11-7-20(29)8-12-22/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,30,31)
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179826
PNG
((R)-2-(4-(3-(2-chloro-4-(4-fluorophenoxy)phenoxy)p...)
Show SMILES CC[C@](C)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H28ClFO5/c1-3-27(2,26(30)31)18-19-5-9-21(10-6-19)32-15-4-16-33-25-14-13-23(17-24(25)28)34-22-11-7-20(29)8-12-22/h5-14,17H,3-4,15-16,18H2,1-2H3,(H,30,31)/t27-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168554
PNG
((R)-7-{3-[2-Chloro-4-(1,1-dimethyl-propyl)-phenoxy...)
Show SMILES CCC(C)(C)c1ccc(OCCCOc2ccc3CC[C@@](C)(Oc3c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C25H31ClO5/c1-5-24(2,3)18-8-10-21(20(26)15-18)30-14-6-13-29-19-9-7-17-11-12-25(4,23(27)28)31-22(17)16-19/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,27,28)/t25-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215286
PNG
(CHEMBL399275 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES COCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C13H15Cl2N3O5S/c1-23-5-3-4-18(24(2,21)22)11-9(15)7(14)6-8-10(11)17-13(20)12(19)16-8/h6H,3-5H2,1-2H3,(H,16,19)(H,17,20)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179836
PNG
((S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethoxy)phe...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OCC(F)(F)F)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C23H26ClF3O5/c1-3-22(2,21(28)29)14-16-5-7-17(8-6-16)30-11-4-12-31-20-10-9-18(13-19(20)24)32-15-23(25,26)27/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,28,29)/t22-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215281
PNG
(CHEMBL248443 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C12H10Cl2F3N3O4S/c1-25(23,24)20(3-2-12(15,16)17)9-7(14)5(13)4-6-8(9)19-11(22)10(21)18-6/h4H,2-3H2,1H3,(H,18,21)(H,19,22)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215287
PNG
(CHEMBL247035 | N-(3-methoxybenzyl)-N-(6,7-dichloro...)
Show SMILES COc1cccc(CN(c2c(Cl)c(Cl)cc3[nH]c(=O)c(=O)[nH]c23)S(C)(=O)=O)c1
Show InChI InChI=1S/C17H15Cl2N3O5S/c1-27-10-5-3-4-9(6-10)8-22(28(2,25)26)15-13(19)11(18)7-12-14(15)21-17(24)16(23)20-12/h3-7H,8H2,1-2H3,(H,20,23)(H,21,24)
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n/an/a 12n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215296
PNG
(CHEMBL401849 | N-(7-chloro-6-methyl-2,3-dioxo-1,2,...)
Show SMILES Cc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CCO)S(C)(=O)=O
Show InChI InChI=1S/C12H14ClN3O5S/c1-6-7(13)5-8-9(15-12(19)11(18)14-8)10(6)16(3-4-17)22(2,20)21/h5,17H,3-4H2,1-2H3,(H,14,18)(H,15,19)
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n/an/a 14n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168544
PNG
((R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCCC3)cc2O1)C(O)=O
Show InChI InChI=1S/C27H33ClO5/c1-2-27(26(29)30)14-13-20-9-11-22(18-25(20)33-27)31-15-6-16-32-24-12-10-21(17-23(24)28)19-7-4-3-5-8-19/h9-12,17-19H,2-8,13-16H2,1H3,(H,29,30)/t27-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168557
PNG
((R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-...)
Show SMILES CC(C)Cc1ccc(OCCCOc2ccc3CC[C@@](C)(Oc3c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H29ClO5/c1-16(2)13-17-5-8-21(20(25)14-17)29-12-4-11-28-19-7-6-18-9-10-24(3,23(26)27)30-22(18)15-19/h5-8,14-16H,4,9-13H2,1-3H3,(H,26,27)/t24-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215281
PNG
(CHEMBL248443 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C12H10Cl2F3N3O4S/c1-25(23,24)20(3-2-12(15,16)17)9-7(14)5(13)4-6-8(9)19-11(22)10(21)18-6/h4H,2-3H2,1H3,(H,18,21)(H,19,22)
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n/an/a 18n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215285
PNG
(CHEMBL400508 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CCOCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C14H17Cl2N3O5S/c1-3-24-6-4-5-19(25(2,22)23)12-10(16)8(15)7-9-11(12)18-14(21)13(20)17-9/h7H,3-6H2,1-2H3,(H,17,20)(H,18,21)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215276
PNG
(CHEMBL399519 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CCS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C13H12Cl2F3N3O4S/c1-2-26(24,25)21(4-3-13(16,17)18)10-8(15)6(14)5-7-9(10)20-12(23)11(22)19-7/h5H,2-4H2,1H3,(H,19,22)(H,20,23)
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n/an/a 20n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179816
PNG
((S)-2-(4-(3-(2-chloro-4-(4,4-dimethylcyclohexyl)ph...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(cc2Cl)C2CCC(C)(C)CC2)cc1)C(O)=O
Show InChI InChI=1S/C29H39ClO4/c1-5-29(4,27(31)32)20-21-7-10-24(11-8-21)33-17-6-18-34-26-12-9-23(19-25(26)30)22-13-15-28(2,3)16-14-22/h7-12,19,22H,5-6,13-18,20H2,1-4H3,(H,31,32)/t29-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215281
PNG
(CHEMBL248443 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C12H10Cl2F3N3O4S/c1-25(23,24)20(3-2-12(15,16)17)9-7(14)5(13)4-6-8(9)19-11(22)10(21)18-6/h4H,2-3H2,1H3,(H,18,21)(H,19,22)
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n/an/a 22n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179829
PNG
(2-(4-(3-(2-chloro-4-(4-fluorophenoxy)phenoxy)propo...)
Show SMILES CCC(CC)(Cc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C28H30ClFO5/c1-3-28(4-2,27(31)32)19-20-6-10-22(11-7-20)33-16-5-17-34-26-15-14-24(18-25(26)29)35-23-12-8-21(30)9-13-23/h6-15,18H,3-5,16-17,19H2,1-2H3,(H,31,32)
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n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215286
PNG
(CHEMBL399275 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES COCCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C13H15Cl2N3O5S/c1-23-5-3-4-18(24(2,21)22)11-9(15)7(14)6-8-10(11)17-13(20)12(19)16-8/h6H,3-5H2,1-2H3,(H,16,19)(H,17,20)
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n/an/a 24n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215276
PNG
(CHEMBL399519 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CCS(=O)(=O)N(CCC(F)(F)F)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C13H12Cl2F3N3O4S/c1-2-26(24,25)21(4-3-13(16,17)18)10-8(15)6(14)5-7-9(10)20-12(23)11(22)19-7/h5H,2-4H2,1H3,(H,19,22)(H,20,23)
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n/an/a 27n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179828
PNG
((S)-2-((4-(3-(6-chloro-2-oxo-4-(trifluoromethyl)-2...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2cc3oc(=O)cc(c3cc2Cl)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C25H24ClF3O6/c1-3-24(2,23(31)32)14-15-5-7-16(8-6-15)33-9-4-10-34-21-13-20-17(11-19(21)26)18(25(27,28)29)12-22(30)35-20/h5-8,11-13H,3-4,9-10,14H2,1-2H3,(H,31,32)/t24-/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168543
PNG
((R)-7-[3-(2-Chloro-4-cyclohexyl-phenoxy)-propoxy]-...)
Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCCC3)cc2O1)C(O)=O
Show InChI InChI=1S/C26H31ClO5/c1-26(25(28)29)13-12-19-8-10-21(17-24(19)32-26)30-14-5-15-31-23-11-9-20(16-22(23)27)18-6-3-2-4-7-18/h8-11,16-18H,2-7,12-15H2,1H3,(H,28,29)/t26-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168555
PNG
((R)-7-[3-(2-Chloro-4-isobutyl-phenoxy)-propoxy]-2-...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(CC(C)C)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C25H31ClO5/c1-4-25(24(27)28)11-10-19-7-8-20(16-23(19)31-25)29-12-5-13-30-22-9-6-18(14-17(2)3)15-21(22)26/h6-9,15-17H,4-5,10-14H2,1-3H3,(H,27,28)/t25-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179835
PNG
(2-(4-(3-(2-chloro-4-(4-fluorophenoxy)phenoxy)propo...)
Show SMILES CC(C)(Oc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C25H24ClFO6/c1-25(2,24(28)29)33-20-10-8-18(9-11-20)30-14-3-15-31-23-13-12-21(16-22(23)26)32-19-6-4-17(27)5-7-19/h4-13,16H,3,14-15H2,1-2H3,(H,28,29)
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179844
PNG
((S)-2-(4-(3-(2-chloro-4-(methylsulfonyloxy)phenoxy...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc(OS(C)(=O)=O)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C22H27ClO7S/c1-4-22(2,21(24)25)15-16-6-8-17(9-7-16)28-12-5-13-29-20-11-10-18(14-19(20)23)30-31(3,26)27/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,24,25)/t22-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168572
PNG
((R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-pro...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C22H22ClF3O6/c1-2-21(20(27)28)9-8-14-4-5-15(13-19(14)32-21)29-10-3-11-30-18-7-6-16(12-17(18)23)31-22(24,25)26/h4-7,12-13H,2-3,8-11H2,1H3,(H,27,28)/t21-/m1/s1
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n/an/a 37n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168567
PNG
((R)-7-[3-(2-Chloro-4-isopropyl-phenoxy)-propoxy]-2...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C(C)C)cc2O1)C(O)=O
Show InChI InChI=1S/C24H29ClO5/c1-4-24(23(26)27)11-10-17-6-8-19(15-22(17)30-24)28-12-5-13-29-21-9-7-18(16(2)3)14-20(21)25/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,26,27)/t24-/m1/s1
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n/an/a 38n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215279
PNG
(CHEMBL248439 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES COCCN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C12H13Cl2N3O5S/c1-22-4-3-17(23(2,20)21)10-8(14)6(13)5-7-9(10)16-12(19)11(18)15-7/h5H,3-4H2,1-2H3,(H,15,18)(H,16,19)
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n/an/a 38n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215298
PNG
(CHEMBL399075 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CC1CCCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C15H17Cl2N3O5S/c1-26(23,24)20(7-8-4-2-3-5-25-8)13-11(17)9(16)6-10-12(13)19-15(22)14(21)18-10/h6,8H,2-5,7H2,1H3,(H,18,21)(H,19,22)
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n/an/a 39n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168560
PNG
((R)-7-[3-(2-Chloro-4-cyclopentyl-phenoxy)-propoxy]...)
Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(cc3Cl)C3CCCC3)cc2O1)C(O)=O
Show InChI InChI=1S/C25H29ClO5/c1-25(24(27)28)12-11-18-7-9-20(16-23(18)31-25)29-13-4-14-30-22-10-8-19(15-21(22)26)17-5-2-3-6-17/h7-10,15-17H,2-6,11-14H2,1H3,(H,27,28)/t25-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215297
PNG
(CHEMBL247034 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CC(O)CN(c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12)S(C)(=O)=O
Show InChI InChI=1S/C12H13Cl2N3O5S/c1-5(18)4-17(23(2,21)22)10-8(14)6(13)3-7-9(10)16-12(20)11(19)15-7/h3,5,18H,4H2,1-2H3,(H,15,19)(H,16,20)
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n/an/a 40n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215292
PNG
(CHEMBL401100 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CCCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C12H13Cl2N3O5S/c1-23(21,22)17(3-2-4-18)10-8(14)6(13)5-7-9(10)16-12(20)11(19)15-7/h5,18H,2-4H2,1H3,(H,15,19)(H,16,20)
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n/an/a 41n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179821
PNG
((S)-2-(4-(3-(2-chlorophenoxy)propoxy)benzyl)-2-met...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccccc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H25ClO4/c1-3-21(2,20(23)24)15-16-9-11-17(12-10-16)25-13-6-14-26-19-8-5-4-7-18(19)22/h4-5,7-12H,3,6,13-15H2,1-2H3,(H,23,24)/t21-/m0/s1
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n/an/a 42n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215280
PNG
(CHEMBL248436 | N-(3-fluorobenzyl)-N-(6,7-dichloro-...)
Show SMILES CS(=O)(=O)N(Cc1cccc(F)c1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C16H12Cl2FN3O4S/c1-27(25,26)22(7-8-3-2-4-9(19)5-8)14-12(18)10(17)6-11-13(14)21-16(24)15(23)20-11/h2-6H,7H2,1H3,(H,20,23)(H,21,24)
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n/an/a 45n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168558
PNG
((R)-7-[3-(2-Chloro-4-isopropyl-phenoxy)-propoxy]-2...)
Show SMILES CC(C)c1ccc(OCCCOc2ccc3CC[C@@](C)(Oc3c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C23H27ClO5/c1-15(2)17-6-8-20(19(24)13-17)28-12-4-11-27-18-7-5-16-9-10-23(3,22(25)26)29-21(16)14-18/h5-8,13-15H,4,9-12H2,1-3H3,(H,25,26)/t23-/m1/s1
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n/an/a 48n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50179823
PNG
((S)-2-methyl-2-((4-(3-(8-methyl-2-oxo-4-(trifluoro...)
Show SMILES CC[C@@](C)(Cc1ccc(OCCCOc2ccc3c(cc(=O)oc3c2C)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C26H27F3O6/c1-4-25(3,24(31)32)15-17-6-8-18(9-7-17)33-12-5-13-34-21-11-10-19-20(26(27,28)29)14-22(30)35-23(19)16(21)2/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,31,32)/t25-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR alpha


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215278
PNG
(CHEMBL248446 | N-(6-chloro-7-ethyl-2,3-dioxo-1,2,3...)
Show SMILES CCc1cc2[nH]c(=O)c(=O)[nH]c2c(N(CCCOC)S(C)(=O)=O)c1Cl
Show InChI InChI=1S/C15H20ClN3O5S/c1-4-9-8-10-12(18-15(21)14(20)17-10)13(11(9)16)19(25(3,22)23)6-5-7-24-2/h8H,4-7H2,1-3H3,(H,17,20)(H,18,21)
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n/an/a 49n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor delta (PPAR delta)


(Homo sapiens (Human))
BDBM50179837
PNG
(3-(4-(3-(2-chloro-4-(4-fluorophenoxy)phenoxy)propo...)
Show SMILES OC(=O)CCc1ccc(OCCCOc2ccc(Oc3ccc(F)cc3)cc2Cl)cc1
Show InChI InChI=1S/C24H22ClFO5/c25-22-16-21(31-20-9-5-18(26)6-10-20)11-12-23(22)30-15-1-14-29-19-7-2-17(3-8-19)4-13-24(27)28/h2-3,5-12,16H,1,4,13-15H2,(H,27,28)
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n/an/a>50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to human PPAR delta


Bioorg Med Chem Lett 16: 1673-8 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.022
BindingDB Entry DOI: 10.7270/Q2930SRT
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168547
PNG
((R)-7-[3-(2-Chloro-4-trifluoromethoxy-phenoxy)-pro...)
Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C21H20ClF3O6/c1-20(19(26)27)8-7-13-3-4-14(12-18(13)31-20)28-9-2-10-29-17-6-5-15(11-16(17)22)30-21(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,26,27)/t20-/m1/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215277
PNG
(CHEMBL401253 | N-(7-chloro-6-ethyl-2,3-dioxo-1,2,3...)
Show SMILES CCc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1N(CCO)S(C)(=O)=O
Show InChI InChI=1S/C13H16ClN3O5S/c1-3-7-8(14)6-9-10(16-13(20)12(19)15-9)11(7)17(4-5-18)23(2,21)22/h6,18H,3-5H2,1-2H3,(H,15,19)(H,16,20)
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n/an/a 58n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
NMDA


()
BDBM50215295
PNG
(CHEMBL248438 | N-(6,7-dichloro-2,3-dioxo-1,2,3,4-t...)
Show SMILES CS(=O)(=O)N(CC1CCCO1)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12
Show InChI InChI=1S/C14H15Cl2N3O5S/c1-25(22,23)19(6-7-3-2-4-24-7)12-10(16)8(15)5-9-11(12)18-14(21)13(20)17-9/h5,7H,2-4,6H2,1H3,(H,17,20)(H,18,21)
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n/an/a 59n/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at human NMDA NR1 receptor


Bioorg Med Chem Lett 17: 4599-603 (2007)


Article DOI: 10.1016/j.bmcl.2007.05.083
BindingDB Entry DOI: 10.7270/Q2QR4WTR
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50148110
PNG
((R)-7-[3-(2-Chloro-4-phenoxy-phenoxy)-propoxy]-2-m...)
Show SMILES C[C@@]1(CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C26H25ClO6/c1-26(25(28)29)13-12-18-8-9-20(17-24(18)33-26)30-14-5-15-31-23-11-10-21(16-22(23)27)32-19-6-3-2-4-7-19/h2-4,6-11,16-17H,5,12-15H2,1H3,(H,28,29)/t26-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)


J Med Chem 47: 3255-63 (2004)


Article DOI: 10.1021/jm030621d
BindingDB Entry DOI: 10.7270/Q2JW8DB1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50148090
PNG
((R)-7-{3-[2-Chloro-4-(4-fluoro-phenoxy)-phenoxy]-p...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/t27-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50148090
PNG
((R)-7-{3-[2-Chloro-4-(4-fluoro-phenoxy)-phenoxy]-p...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(Oc4ccc(F)cc4)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C27H26ClFO6/c1-2-27(26(30)31)13-12-18-4-7-21(17-25(18)35-27)32-14-3-15-33-24-11-10-22(16-23(24)28)34-20-8-5-19(29)6-9-20/h4-11,16-17H,2-3,12-15H2,1H3,(H,30,31)/t27-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)


J Med Chem 47: 3255-63 (2004)


Article DOI: 10.1021/jm030621d
BindingDB Entry DOI: 10.7270/Q2JW8DB1
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor alpha (PPAR alpha)


(Homo sapiens (Human))
BDBM50168553
PNG
((R)-7-{3-[2-Chloro-4-(2,2,2-trifluoro-ethoxy)-phen...)
Show SMILES CC[C@@]1(CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1)C(O)=O
Show InChI InChI=1S/C23H24ClF3O6/c1-2-22(21(28)29)9-8-15-4-5-17(13-20(15)33-22)30-10-3-11-31-19-7-6-16(12-18(19)24)32-14-23(25,26)27/h4-7,12-13H,2-3,8-11,14H2,1H3,(H,28,29)/t22-/m1/s1
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n/an/a 66n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity against human PPARalpha


Bioorg Med Chem Lett 15: 3347-51 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.028
BindingDB Entry DOI: 10.7270/Q22N51TV
More data for this
Ligand-Target Pair
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