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PDB code 1DB4

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM50055341
PNG
(CHEMBL149502 | [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-ME...)
Show SMILES Cc1c(CC(N)=O)c2cc(OCCCP(O)(O)=O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
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n/an/a 57n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human non-pancreatic secretory phospholipase A2 (PLA2) in a chromogenic assay


J Med Chem 39: 5137-58 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM50055341
PNG
(CHEMBL149502 | [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-ME...)
Show SMILES Cc1c(CC(N)=O)c2cc(OCCCP(O)(O)=O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pancreatic Phospholipase A2


J Med Chem 39: 5137-58 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM50055341
PNG
(CHEMBL149502 | [3-(1-BENZYL-3-CARBAMOYLMETHYL-2-ME...)
Show SMILES Cc1c(CC(N)=O)c2cc(OCCCP(O)(O)=O)ccc2n1Cc1ccccc1
Show InChI InChI=1S/C21H25N2O5P/c1-15-18(13-21(22)24)19-12-17(28-10-5-11-29(25,26)27)8-9-20(19)23(15)14-16-6-3-2-4-7-16/h2-4,6-9,12H,5,10-11,13-14H2,1H3,(H2,22,24)(H2,25,26,27)
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n/an/a 6.70E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human pancreatic Phospholipase A2


J Med Chem 39: 5137-58 (1997)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 4 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM23738
PNG
(2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)aceta...)
Show SMILES COc1ccc2n(Cc3ccccc3)c(C)c(CC(N)=O)c2c1
Show InChI InChI=1S/C19H20N2O2/c1-13-16(11-19(20)22)17-10-15(23-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,22)
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Article
PubMed
n/an/a 540n/an/an/an/a8.022



Peking University



Assay Description
Phospholipase A2 was assayed using unlabeled lipids as substrate and 1-anilinonaphthalene-8-sulfonate (ANS) as a probe for the interfacial reaction. ...


J Med Chem 51: 3360-6 (2008)

More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM23738
PNG
(2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)aceta...)
Show SMILES COc1ccc2n(Cc3ccccc3)c(C)c(CC(N)=O)c2c1
Show InChI InChI=1S/C19H20N2O2/c1-13-16(11-19(20)22)17-10-15(23-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,22)
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Article
PubMed
n/an/a 840n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Human Nonpancreatic Secretory Phospholipase A2 through Chromogenic assay


J Med Chem 39: 5119-36 (1997)

More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM23738
PNG
(2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)aceta...)
Show SMILES COc1ccc2n(Cc3ccccc3)c(C)c(CC(N)=O)c2c1
Show InChI InChI=1S/C19H20N2O2/c1-13-16(11-19(20)22)17-10-15(23-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,22)
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Article
PubMed
n/an/a 880n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human nonpancreatic secretory phospholipase A2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine as substrate after 10 mins by spectrop...


Eur J Med Chem 59: 160-7 (2013)

More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated

  (124/124 = 100%)
(Homo sapiens (human))
BDBM23738
PNG
(2-(1-benzyl-5-methoxy-2-methyl-1H-indol-3-yl)aceta...)
Show SMILES COc1ccc2n(Cc3ccccc3)c(C)c(CC(N)=O)c2c1
Show InChI InChI=1S/C19H20N2O2/c1-13-16(11-19(20)22)17-10-15(23-2)8-9-18(17)21(13)12-14-6-4-3-5-7-14/h3-10H,11-12H2,1-2H3,(H2,20,22)
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay


Bioorg Med Chem 19: 3361-6 (2011)

More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output