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Compile Data Set for Download or QSAR

Found 9 hits from CNRS UMR 7175   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Purine nucleoside phosphorylase


(Toxoplasma gondii)
BDBM50200328
PNG
((4S,8R,9aS)-4-benzyl-8-(benzyloxy)-hexahydro-1H-py...)
Show SMILES O=C1N[C@@H]2C[C@H](CN2C(=O)[C@H](Cc2ccccc2)N1)OCc1ccccc1
Show InChI InChI=1S/C21H23N3O3/c25-20-18(11-15-7-3-1-4-8-15)22-21(26)23-19-12-17(13-24(19)20)27-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2,(H2,22,23,26)/t17-,18+,19+/m1/s1
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8.00E+3n/an/an/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii purine nucleoside phosphorylase


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Group X secretory phospholipase A2


(Homo sapiens)
BDBM50200327
PNG
((E)-4-(6-Benzyl-1-methyl-4,7-dioxo-[1,3,5]triazepa...)
Show SMILES CN1CN(C\C=C\C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C16H19N3O4/c1-18-11-19(9-5-8-14(20)21)16(23)17-13(15(18)22)10-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3,(H,17,23)(H,20,21)/b8-5+/t13-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 10 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Secretory phospholipase A2, group V (sPLA2-V)


(Homo sapiens (Human))
BDBM50200326
PNG
(((S)-7-benzyl-3-tert-butoxycarbonylmethyl-5-methyl...)
Show SMILES CN1CN(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C24H35N3O6/c1-23(2,3)32-19(28)14-26-16-25(7)21(30)18(13-17-11-9-8-10-12-17)27(22(26)31)15-20(29)33-24(4,5)6/h8-12,18H,13-16H2,1-7H3/t18-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 5 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Group X secretory phospholipase A2


(Homo sapiens)
BDBM50200325
PNG
((S)-tert-butyl 2-(6-isopropyl-1-methyl-4,7-dioxo-1...)
Show SMILES CC(C)[C@@H]1NC(=O)N(CC(=O)OC(C)(C)C)CN(C)C1=O
Show InChI InChI=1S/C14H25N3O4/c1-9(2)11-12(19)16(6)8-17(13(20)15-11)7-10(18)21-14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,20)/t11-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 10 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Secretory phospholipase A2, group V (sPLA2-V)


(Homo sapiens (Human))
BDBM50200324
PNG
((4S,7S)-4,7-dibenzyl-5-methyl-1,3,5-triazepane-2,6...)
Show SMILES CN1[C@@H](Cc2ccccc2)NC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C19H21N3O2/c1-22-17(13-15-10-6-3-7-11-15)21-19(24)20-16(18(22)23)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H2,20,21,24)/t16-,17-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 5 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Group X secretory phospholipase A2


(Homo sapiens)
BDBM50200326
PNG
(((S)-7-benzyl-3-tert-butoxycarbonylmethyl-5-methyl...)
Show SMILES CN1CN(CC(=O)OC(C)(C)C)C(=O)N(CC(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C24H35N3O6/c1-23(2,3)32-19(28)14-26-16-25(7)21(30)18(13-17-11-9-8-10-12-17)27(22(26)31)15-20(29)33-24(4,5)6/h8-12,18H,13-16H2,1-7H3/t18-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 10 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Secretory phospholipase A2, group V (sPLA2-V)


(Homo sapiens (Human))
BDBM50200325
PNG
((S)-tert-butyl 2-(6-isopropyl-1-methyl-4,7-dioxo-1...)
Show SMILES CC(C)[C@@H]1NC(=O)N(CC(=O)OC(C)(C)C)CN(C)C1=O
Show InChI InChI=1S/C14H25N3O4/c1-9(2)11-12(19)16(6)8-17(13(20)15-11)7-10(18)21-14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,20)/t11-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 5 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Secretory phospholipase A2, group V (sPLA2-V)


(Homo sapiens (Human))
BDBM50200327
PNG
((E)-4-(6-Benzyl-1-methyl-4,7-dioxo-[1,3,5]triazepa...)
Show SMILES CN1CN(C\C=C\C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C16H19N3O4/c1-18-11-19(9-5-8-14(20)21)16(23)17-13(15(18)22)10-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3,(H,17,23)(H,20,21)/b8-5+/t13-/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 5 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair
Group X secretory phospholipase A2


(Homo sapiens)
BDBM50200324
PNG
((4S,7S)-4,7-dibenzyl-5-methyl-1,3,5-triazepane-2,6...)
Show SMILES CN1[C@@H](Cc2ccccc2)NC(=O)N[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C19H21N3O2/c1-22-17(13-15-10-6-3-7-11-15)21-19(24)20-16(18(22)23)12-14-8-4-2-5-9-14/h2-11,16-17H,12-13H2,1H3,(H2,20,21,24)/t16-,17-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



CNRS UMR 7175

Curated by ChEMBL


Assay Description
Inhibition of human group 10 sPLA2


J Med Chem 49: 6768-78 (2006)


Article DOI: 10.1021/jm0606589
BindingDB Entry DOI: 10.7270/Q2WH2PND
More data for this
Ligand-Target Pair