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Compile Data Set for Download or QSAR

Found 490 hits with Last Name = 'yuan' and Initial = 'x'   
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
Renal dipeptidase


(GUINEA PIG)
BDBM50042574
PNG
(5-Butyl-2-(2,5-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C30H28Cl2N6O2/c1-3-5-10-26-24(28(30(39)40-4-2)38(35-26)27-18-21(31)15-16-25(27)32)17-19-11-13-20(14-12-19)22-8-6-7-9-23(22)29-33-36-37-34-29/h6-9,11-16,18H,3-5,10,17H2,1-2H3,(H,33,34,36,37)
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8.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042531
PNG
(5-Butyl-2-(2,3-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C30H28Cl2N6O2/c1-3-5-12-25-23(28(30(39)40-4-2)38(35-25)26-13-8-11-24(31)27(26)32)18-19-14-16-20(17-15-19)21-9-6-7-10-22(21)29-33-36-37-34-29/h6-11,13-17H,3-5,12,18H2,1-2H3,(H,33,34,36,37)
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1.70E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042561
PNG
(5-Butyl-2-(2-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1Cl
Show InChI InChI=1S/C30H29ClN6O2/c1-3-5-13-26-24(28(30(38)39-4-2)37(34-26)27-14-9-8-12-25(27)31)19-20-15-17-21(18-16-20)22-10-6-7-11-23(22)29-32-35-36-33-29/h6-12,14-18H,3-5,13,19H2,1-2H3,(H,32,33,35,36)
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2.50E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042579
PNG
(5-Butyl-2-phenyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1
Show InChI InChI=1S/C30H30N6O2/c1-3-5-15-27-26(28(30(37)38-4-2)36(33-27)23-11-7-6-8-12-23)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)29-31-34-35-32-29/h6-14,16-19H,3-5,15,20H2,1-2H3,(H,31,32,34,35)
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2.50E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042542
PNG
(5-Butyl-2-(2,3-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-10-23-21(26(28(37)38)36(33-23)24-11-6-9-22(29)25(24)30)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)27-31-34-35-32-27/h4-9,11-15H,2-3,10,16H2,1H3,(H,37,38)(H,31,32,34,35)
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3.10E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042559
PNG
(5-Butyl-2-(2-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1Cl
Show InChI InChI=1S/C28H25ClN6O2/c1-2-3-11-24-22(26(28(36)37)35(32-24)25-12-7-6-10-23(25)29)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-30-33-34-31-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,36,37)(H,30,31,33,34)
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3.50E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042577
PNG
(5-Butyl-2-(2,5-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cc(Cl)ccc1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-8-24-22(26(28(37)38)36(33-24)25-16-19(29)13-14-23(25)30)15-17-9-11-18(12-10-17)20-6-4-5-7-21(20)27-31-34-35-32-27/h4-7,9-14,16H,2-3,8,15H2,1H3,(H,37,38)(H,31,32,34,35)
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3.80E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042564
PNG
(5-Butyl-2-(4-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H29ClN6O2/c1-3-5-10-27-26(28(30(38)39-4-2)37(34-27)23-17-15-22(31)16-18-23)19-20-11-13-21(14-12-20)24-8-6-7-9-25(24)29-32-35-36-33-29/h6-9,11-18H,3-5,10,19H2,1-2H3,(H,32,33,35,36)
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3.80E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042578
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H25F3N6O2/c1-2-3-11-24-22(26(28(39)40)38(35-24)25-12-7-6-10-23(25)29(30,31)32)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-33-36-37-34-27/h4-10,12-16H,2-3,11,17H2,1H3,(H,39,40)(H,33,34,36,37)
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3.80E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042543
PNG
(5-Butyl-2-(2,4-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-8-24-22(26(28(37)38)36(33-24)25-14-13-19(29)16-23(25)30)15-17-9-11-18(12-10-17)20-6-4-5-7-21(20)27-31-34-35-32-27/h4-7,9-14,16H,2-3,8,15H2,1H3,(H,37,38)(H,31,32,34,35)
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4.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042558
PNG
(2-Biphenyl-2-yl-5-butyl-4-[2'-(1H-tetrazol-5-yl)-b...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1-c1ccccc1
Show InChI InChI=1S/C34H30N6O2/c1-2-3-16-30-29(22-23-18-20-25(21-19-23)26-13-7-8-15-28(26)33-35-38-39-36-33)32(34(41)42)40(37-30)31-17-10-9-14-27(31)24-11-5-4-6-12-24/h4-15,17-21H,2-3,16,22H2,1H3,(H,41,42)(H,35,36,38,39)
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4.20E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042535
PNG
(5-Butyl-2-(3-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C28H25ClN6O2/c1-2-3-11-25-24(26(28(36)37)35(32-25)21-8-6-7-20(29)17-21)16-18-12-14-19(15-13-18)22-9-4-5-10-23(22)27-30-33-34-31-27/h4-10,12-15,17H,2-3,11,16H2,1H3,(H,36,37)(H,30,31,33,34)
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4.25E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042556
PNG
(5-Butyl-2-(4-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H25ClN6O2/c1-2-3-8-25-24(26(28(36)37)35(32-25)21-15-13-20(29)14-16-21)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)27-30-33-34-31-27/h4-7,9-16H,2-3,8,17H2,1H3,(H,36,37)(H,30,31,33,34)
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4.30E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042548
PNG
(5-Butyl-2-(3-chloro-phenyl)-4-[2'-(1H-tetrazol-5-y...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1cccc(Cl)c1
Show InChI InChI=1S/C30H29ClN6O2/c1-3-5-13-27-26(28(30(38)39-4-2)37(34-27)23-10-8-9-22(31)19-23)18-20-14-16-21(17-15-20)24-11-6-7-12-25(24)29-32-35-36-33-29/h6-12,14-17,19H,3-5,13,18H2,1-2H3,(H,32,33,35,36)
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4.50E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042528
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl |(-5.8,-11.85,;-4.26,-11.87,;-3.45,-10.55,;-1.91,-10.57,;-1.02,-9.31,;-1.5,-7.84,;-.25,-6.94,;1.01,-7.84,;2.47,-7.38,;3.96,-8.12,;2.8,-5.87,;4.28,-5.45,;4.68,-3.96,;.52,-9.31,;1.42,-10.57,;2.96,-10.55,;3.73,-11.88,;5.27,-11.88,;6.03,-10.55,;5.24,-9.22,;3.72,-9.24,;7.57,-10.53,;8.34,-11.88,;9.88,-11.87,;10.63,-10.53,;9.86,-9.19,;8.32,-9.21,;7.77,-7.74,;9.03,-6.84,;8.57,-5.37,;7.04,-5.37,;6.54,-6.83,;-.64,-5.43,;.46,-4.34,;1.87,-4.11,;.04,-2.86,;-1.43,-2.45,;-1.85,-.94,;-2.52,-3.56,;-2.12,-5.04,;-3.26,-6.11,)|
Show InChI InChI=1S/C30H27Cl3N6O2/c1-3-5-10-26-23(27(30(40)41-4-2)39(36-26)28-24(32)16-20(31)17-25(28)33)15-18-11-13-19(14-12-18)21-8-6-7-9-22(21)29-34-37-38-35-29/h6-9,11-14,16-17H,3-5,10,15H2,1-2H3,(H,34,35,37,38)
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4.50E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042569
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1C
Show InChI InChI=1S/C29H28N6O2/c1-3-4-12-25-24(27(29(36)37)35(32-25)26-13-8-5-9-19(26)2)18-20-14-16-21(17-15-20)22-10-6-7-11-23(22)28-30-33-34-31-28/h5-11,13-17H,3-4,12,18H2,1-2H3,(H,36,37)(H,30,31,33,34)
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4.70E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042568
PNG
(5-Butyl-2-(2,4-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(=O)OCC)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C30H28Cl2N6O2/c1-3-5-10-26-24(28(30(39)40-4-2)38(35-26)27-16-15-21(31)18-25(27)32)17-19-11-13-20(14-12-19)22-8-6-7-9-23(22)29-33-36-37-34-29/h6-9,11-16,18H,3-5,10,17H2,1-2H3,(H,33,34,36,37)
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4.80E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042565
PNG
(5-Butyl-2-(2,6-dichloro-phenyl)-4-[2'-(1H-tetrazol...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cccc1Cl |(-6.39,-5.83,;-4.86,-5.84,;-4.08,-4.52,;-2.54,-4.53,;-1.61,-3.29,;-2.1,-1.82,;-.85,-.9,;.39,-1.82,;1.86,-1.35,;2.18,.16,;3.35,-2.08,;-.08,-3.29,;.81,-4.53,;2.36,-4.52,;3.12,-5.86,;4.66,-5.84,;5.42,-4.52,;4.63,-3.2,;3.1,-3.2,;6.96,-4.5,;7.72,-5.84,;9.27,-5.84,;10.01,-4.5,;9.25,-3.16,;7.71,-3.16,;7.18,-1.7,;8.42,-.81,;7.94,.66,;6.41,.66,;5.94,-.81,;-1.26,.59,;-2.73,.98,;-3.86,-.07,;-3.12,2.44,;-2.04,3.56,;-.56,3.14,;-.16,1.68,;1.25,1.9,)|
Show InChI InChI=1S/C28H24Cl2N6O2/c1-2-3-11-24-21(25(28(37)38)36(33-24)26-22(29)9-6-10-23(26)30)16-17-12-14-18(15-13-17)19-7-4-5-8-20(19)27-31-34-35-32-27/h4-10,12-15H,2-3,11,16H2,1H3,(H,37,38)(H,31,32,34,35)
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5.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042555
PNG
(5-Butyl-2-phenyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H26N6O2/c1-2-3-13-25-24(26(28(35)36)34(31-25)21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)27-29-32-33-30-27/h4-12,14-17H,2-3,13,18H2,1H3,(H,35,36)(H,29,30,32,33)
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5.90E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042544
PNG
(5-Butyl-2-(2-nitro-phenyl)-4-[2'-(1H-tetrazol-5-yl...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C28H25N7O4/c1-2-3-10-23-22(26(28(36)37)34(31-23)24-11-6-7-12-25(24)35(38)39)17-18-13-15-19(16-14-18)20-8-4-5-9-21(20)27-29-32-33-30-27/h4-9,11-16H,2-3,10,17H2,1H3,(H,36,37)(H,29,30,32,33)
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6.40E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
Renal dipeptidase


(GUINEA PIG)
BDBM50042576
PNG
(5-Butyl-4-[2'-(1H-tetrazol-5-yl)-biphenyl-4-ylmeth...)
Show SMILES CCCCc1nn(c(C(O)=O)c1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1)-c1c(Cl)cc(Cl)cc1Cl |(-2.96,-14.32,;-1.41,-14.32,;-.64,-13.02,;.92,-13.03,;1.82,-11.79,;1.36,-10.32,;2.6,-9.41,;3.84,-10.32,;5.31,-9.83,;5.63,-8.33,;6.79,-10.57,;3.37,-11.79,;4.27,-13.03,;5.81,-13.02,;6.57,-14.35,;8.11,-14.34,;8.86,-13.02,;8.09,-11.69,;6.56,-11.7,;10.41,-13,;11.18,-14.34,;12.71,-14.32,;13.48,-13,;12.69,-11.64,;11.16,-11.67,;10.63,-10.21,;11.87,-9.31,;11.4,-7.85,;9.86,-7.83,;9.38,-9.3,;2.2,-7.88,;3.31,-6.78,;4.76,-6.54,;2.91,-5.28,;1.4,-4.86,;.98,-3.34,;.29,-5.99,;.69,-7.47,;-.47,-8.57,)|
Show InChI InChI=1S/C28H23Cl3N6O2/c1-2-3-8-24-21(25(28(38)39)37(34-24)26-22(30)14-18(29)15-23(26)31)13-16-9-11-17(12-10-16)19-6-4-5-7-20(19)27-32-35-36-33-27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,38,39)(H,32,33,35,36)
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8.00E+5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro apparent inhibition constant of porcine renal Dehydropeptidase-1.


Bioorg Med Chem Lett 9: 2741-6 (1999)


BindingDB Entry DOI: 10.7270/Q24Q7T6C
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.25n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Lp-PLA2 (unknown origin)


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.600n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50125265
PNG
(CHEMBL204021 | N-(2-Diethylamino-ethyl)-2-[2-(4-fl...)
Show SMILES CCN(CC)CCN(Cc1ccc(cc1)-c1ccc(cc1)C(F)(F)F)C(=O)Cn1c2CCCc2c(=O)nc1SCc1ccc(F)cc1
Show InChI InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
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n/an/a 0.700n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132818
PNG
(CHEMBL3634553)
Show SMILES Fc1cc(COc2ccn3c(cnc3n2)-c2cncnc2)cc(F)c1Oc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H13ClF5N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2
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n/an/a 2.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132817
PNG
(CHEMBL3634550)
Show SMILES FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(cnc4n3)-c3cncnc3)cc2C#N)ccc1Cl
Show InChI InChI=1S/C25H14ClF3N6O2/c26-20-3-2-18(8-19(20)25(27,28)29)37-22-4-1-15(7-16(22)9-30)13-36-23-5-6-35-21(12-33-24(35)34-23)17-10-31-14-32-11-17/h1-8,10-12,14H,13H2
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n/an/a 2.90n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132839
PNG
(CHEMBL3634561)
Show SMILES FC(F)(F)c1cc(Oc2ccc(CCOc3nc(=O)c(Cc4cncnc4)c[nH]3)cc2)ccc1Cl
Show InChI InChI=1S/C24H18ClF3N4O3/c25-21-6-5-19(10-20(21)24(26,27)28)35-18-3-1-15(2-4-18)7-8-34-23-31-13-17(22(33)32-23)9-16-11-29-14-30-12-16/h1-6,10-14H,7-9H2,(H,31,32,33)
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n/an/a 3.40n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132816
PNG
(CHEMBL3634549)
Show SMILES Fc1cc(COc2ccn3c(cnc3n2)-c2cncnc2)ccc1Oc1ccc(Cl)c(c1)C(F)(F)F
Show InChI InChI=1S/C24H14ClF4N5O2/c25-18-3-2-16(8-17(18)24(27,28)29)36-21-4-1-14(7-19(21)26)12-35-22-5-6-34-20(11-32-23(34)33-22)15-9-30-13-31-10-15/h1-11,13H,12H2
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n/an/a 3.70n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4076292
PNG
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n/an/a 5n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132838
PNG
(CHEMBL3634557)
Show SMILES Fc1cc(COc2ccn3c(cnc3n2)-c2cncnc2)cc(F)c1Oc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H13Cl2F2N5O2/c24-16-2-1-15(7-17(16)25)34-22-18(26)5-13(6-19(22)27)11-33-21-3-4-32-20(10-30-23(32)31-21)14-8-28-12-29-9-14/h1-10,12H,11H2
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n/an/a 6.30n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132819
PNG
(CHEMBL3634555)
Show SMILES Fc1ccc(Oc2c(F)cc(COc3ccn4c(cnc4n3)-c3cncnc3)cc2F)cc1C(F)(F)F
Show InChI InChI=1S/C24H13F6N5O2/c25-17-2-1-15(7-16(17)24(28,29)30)37-22-18(26)5-13(6-19(22)27)11-36-21-3-4-35-20(10-33-23(35)34-21)14-8-31-12-32-9-14/h1-10,12H,11H2
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n/an/a 6.5n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4066748
PNG
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n/an/a 9n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132820
PNG
(CHEMBL3634556)
Show SMILES Fc1cc(COc2ccn3c(cnc3n2)-c2cncnc2)cc(F)c1Oc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C24H14F5N5O2/c25-18-6-14(7-19(26)22(18)36-17-3-1-2-16(8-17)24(27,28)29)12-35-21-4-5-34-20(11-32-23(34)33-21)15-9-30-13-31-10-15/h1-11,13H,12H2
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132811
PNG
(CHEMBL3634454)
Show SMILES FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(cnc4n3)-c3cncnc3)cc2)ccc1Cl
Show InChI InChI=1S/C24H15ClF3N5O2/c25-20-6-5-18(9-19(20)24(26,27)28)35-17-3-1-15(2-4-17)13-34-22-7-8-33-21(12-31-23(33)32-22)16-10-29-14-30-11-16/h1-12,14H,13H2
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132810
PNG
(CHEMBL3634452)
Show SMILES FC(F)(F)c1cc(Oc2ccc(CCOc3ccn4c(cnc4n3)-c3cncnc3)cc2)ccc1Cl
Show InChI InChI=1S/C25H17ClF3N5O2/c26-21-6-5-19(11-20(21)25(27,28)29)36-18-3-1-16(2-4-18)8-10-35-23-7-9-34-22(14-32-24(34)33-23)17-12-30-15-31-13-17/h1-7,9,11-15H,8,10H2
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n/an/a 11n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4060770
PNG
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ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4088042
PNG
PDB
MMDB

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n/an/a 13n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132814
PNG
(CHEMBL3634545)
Show SMILES COc1ncc(cn1)-c1cnc2nc(OCc3ccc(Oc4ccc(Cl)c(c4)C(F)(F)F)cc3)ccn12
Show InChI InChI=1S/C25H17ClF3N5O3/c1-35-24-31-11-16(12-32-24)21-13-30-23-33-22(8-9-34(21)23)36-14-15-2-4-17(5-3-15)37-18-6-7-20(26)19(10-18)25(27,28)29/h2-13H,14H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4088985
PNG
PDB
MMDB

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n/an/a 14n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132813
PNG
(CHEMBL3634460)
Show SMILES FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(cnc4n3)-c3ccncc3)cc2)ccc1Cl
Show InChI InChI=1S/C25H16ClF3N4O2/c26-21-6-5-19(13-20(21)25(27,28)29)35-18-3-1-16(2-4-18)15-34-23-9-12-33-22(14-31-24(33)32-23)17-7-10-30-11-8-17/h1-14H,15H2
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n/an/a 16n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4076690
PNG
PDB
MMDB

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n/an/a 17n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132815
PNG
(CHEMBL3634546)
Show SMILES Cn1cc(cn1)-c1cnc2nc(OCc3ccc(Oc4ccc(Cl)c(c4)C(F)(F)F)cc3)ccn12
Show InChI InChI=1S/C24H17ClF3N5O2/c1-32-13-16(11-30-32)21-12-29-23-31-22(8-9-33(21)23)34-14-15-2-4-17(5-3-15)35-18-6-7-20(25)19(10-18)24(26,27)28/h2-13H,14H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
BDBM50132812
PNG
(CHEMBL3634459)
Show SMILES FC(F)(F)c1cc(Oc2ccc(COc3ccn4c(cnc4n3)-c3cccnc3)cc2)ccc1Cl
Show InChI InChI=1S/C25H16ClF3N4O2/c26-21-8-7-19(12-20(21)25(27,28)29)35-18-5-3-16(4-6-18)15-34-23-9-11-33-22(14-31-24(33)32-23)17-2-1-10-30-13-17/h1-14H,15H2
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n/an/a 19n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Lp-PLA2 using 2-thio-PAF substrate after 10 mins


J Med Chem 58: 8529-41 (2015)


BindingDB Entry DOI: 10.7270/Q2VQ34H4
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4070470
PNG
PDB
MMDB

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n/an/a 23n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4074539
PNG
PDB
MMDB

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n/an/a 42n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4097263
PNG
PDB
MMDB

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n/an/a 45n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4099132
PNG
PDB
MMDB

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n/an/a 45n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4096131
PNG
PDB
MMDB

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n/an/a 57n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
LDL-associated phospholipase A2


(Homo sapiens (Human))
CHEMBL4091394
PNG
PDB
MMDB

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n/an/a 65n/an/an/an/an/an/a



ShanghaiTech University

Curated by ChEMBL




J Med Chem 60: 10231-10244 (2017)


Article DOI: 10.1021/acs.jmedchem.7b01530
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))
BDBM50126186
PNG
(2-(3-Naphthalen-2-yl-but-2-enoylamino)-benzoic aci...)
Show SMILES C\C(=C/C(=O)Nc1ccccc1C(O)=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
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n/an/a 93n/an/an/an/an/an/a



Anhui Medical University

Curated by ChEMBL


Assay Description
Inhibition of human telomerase


Eur J Med Chem 112: 231-51 (2016)


BindingDB Entry DOI: 10.7270/Q2SB47N4
More data for this
Ligand-Target Pair
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