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39 molecules are shown

Compile data set for download or QSAR
Wt: 308.3
BDBM50046325
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Wt: 308.3
BDBM50056999
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Wt: 267.3
BDBM50085251
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Wt: 283.4
BDBM50085260
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Wt: 295.3
BDBM50085273
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Wt: 281.3
BDBM50085279
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Wt: 310.4
BDBM50085284
Wt: 230.2
BDBM50085531
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Wt: 327.4
BDBM50116538
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Wt: 278.3
BDBM50125425
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Wt: 328.4
BDBM50125428
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Wt: 266.3
BDBM50247069
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Wt: 310.3
BDBM50247033
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Wt: 195.3
BDBM50294164
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Wt: 189.2
BDBM50294165
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<<  First   |  Previous   |  Displayed 16 to 30 (of 39 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 83 hits for monomerid = 50046325,50056999,50085251,50085260,50085273,50085279,50085284,50085531,50116538,50125425,50125428,50247069,50247033,50294164,50294165   
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
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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3n/an/an/an/an/an/an/an/a



Goethe University Frankfurt

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using varying levels of L-arginine-7-amino...


Bioorg Med Chem 24: 5243-5248 (2016)


Article DOI: 10.1016/j.bmc.2016.08.047
BindingDB Entry DOI: 10.7270/Q2959KH9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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120n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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180n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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390n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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560n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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1.90E+3n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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4.10E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 296: 558-66 (2001)


Article DOI: 10.1111/cbdd.12695
BindingDB Entry DOI: 10.7270/Q2QR4VPJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Am J Med 104: 413-21 (1998)


BindingDB Entry DOI: 10.7270/Q2F18X97
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



St. Bartholomew's and the Royal London School of Medicine and Dentistry

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 96: 7563-8 (1999)


Article DOI: 10.1073/pnas.96.13.7563
BindingDB Entry DOI: 10.7270/Q21G0JT4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leucine aminopeptidase


(Homo sapiens (Human))
BDBM50046325
PNG
((S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyryla...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Leucine aminopeptidase and the inhibition constant was determined after preincubating the enzyme and inh...


J Med Chem 27: 417-22 (1984)


Article DOI: 10.1021/jm00370a001
BindingDB Entry DOI: 10.7270/Q280535G
More data for this
Ligand-Target Pair
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50046325
PNG
((S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyryla...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
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2.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and Ki* was reported which is obtained by the equatio...


J Med Chem 27: 417-22 (1984)


Article DOI: 10.1021/jm00370a001
BindingDB Entry DOI: 10.7270/Q280535G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase N


(Sus scrofa (Pig))
BDBM50046325
PNG
((S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyryla...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
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5.00E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Effect of inhibitor structure on the slow binding inhibition of aminopeptidase M was determined and the Ki was reported which is = k2/k1


J Med Chem 27: 417-22 (1984)


Article DOI: 10.1021/jm00370a001
BindingDB Entry DOI: 10.7270/Q280535G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 5.90E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human Prostaglandin G/H synthase 1 was determined


Bioorg Med Chem Lett 8: 529-34 (1999)


Article DOI: 10.1016/s0960-894x(98)00068-7
BindingDB Entry DOI: 10.7270/Q2BR8RBX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 1 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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n/an/a 49n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human whole blood LTB-4 production (Leukotriene B-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50085251
PNG
(1-[2-(Biphenyl-4-yloxy)-ethyl]-pyrrolidine | 1-[2-...)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C18H21NO/c1-2-6-16(7-3-1)17-8-10-18(11-9-17)20-15-14-19-12-4-5-13-19/h1-3,6-11H,4-5,12-15H2
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n/an/a 200n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human leukotriene A4 hydrolase (LTA-4).


J Med Chem 45: 3482-90 (2002)


Article DOI: 10.1021/jm0200916
BindingDB Entry DOI: 10.7270/Q2DV1KMF
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50294164
PNG
(1-(2,2'-bithiophen-5-yl)methanamine | 2,2'-bithiop...)
Show SMILES NCc1ccc(s1)-c1cccs1
Show InChI InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
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n/an/a 3.89E+4n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE


J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50294165
PNG
((4-(thiophen-2-yl)phenyl)methanamine | 1-(4-thioph...)
Show SMILES NCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
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n/an/a 1.06E+5n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...


J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50085531
PNG
(3,4',5-trihydroxybibenzyl | 5-(4-hydroxyphenethyl)...)
Show SMILES Oc1ccc(CCc2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2
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n/an/a 2.47E+5n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...


J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50046325
PNG
((S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyryla...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of amidase activity of LTA4 hydrolase purified from human leukocytes


J Med Chem 36: 211-20 (1993)


Article DOI: 10.1021/jm00054a004
BindingDB Entry DOI: 10.7270/Q2T152P3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aminopeptidase B


(Rattus norvegicus)
BDBM50046325
PNG
((S)-2-((2S,3S)-3-Amino-2-hydroxy-4-phenyl-butyryla...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13-,14-/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of rat liver aminopeptidase B using 0.2 mM L-leucine-beta-naphthylamide by colorimetry


J Med Chem 20: 510-5 (1977)


Article DOI: 10.1021/jm00214a010
BindingDB Entry DOI: 10.7270/Q29W0H11
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 9.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human Prostaglandin G/H synthase 2 at 10 ug/mL expressed as the mean percent inhibition of control PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.76E+3n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as inhibition of calcium ionophore A-23187-stimulated platelet aggregation by measuring TXB2 product...


J Med Chem 47: 6749-59 (2004)


Article DOI: 10.1021/jm049480l
BindingDB Entry DOI: 10.7270/Q2FF3RVK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 15n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was evaluated against human Prostaglandin G/H synthase 2 was determined


Bioorg Med Chem Lett 8: 529-34 (1999)


Article DOI: 10.1016/s0960-894x(98)00068-7
BindingDB Entry DOI: 10.7270/Q2BR8RBX
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 2.20E+4n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
The inhibitory activity against Prostaglandin G/H synthase 1 measured as TXB2 production after blood coagulation using human Whole blood assay


J Med Chem 45: 5182-5 (2002)


Article DOI: 10.1021/jm020920n
BindingDB Entry DOI: 10.7270/Q2WS8SM7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.74E+4n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro inhibition activity against cyclooxygenase 1 with the compound dissolved in DMSO


Bioorg Med Chem Lett 15: 3930-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.093
BindingDB Entry DOI: 10.7270/Q2S1822V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.09E+4n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay


Bioorg Med Chem 17: 1125-31 (2009)


Article DOI: 10.1016/j.bmc.2008.12.045
BindingDB Entry DOI: 10.7270/Q2B56JMD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 23n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of purified COX2 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay


J Med Chem 54: 3650-60 (2011)


Article DOI: 10.1021/jm200063s
BindingDB Entry DOI: 10.7270/Q24M94WS
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of LTA4 hydrolase in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 0.5 hrs by ELISA


J Med Chem 54: 3650-60 (2011)


Article DOI: 10.1021/jm200063s
BindingDB Entry DOI: 10.7270/Q24M94WS
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.22E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of purified COX1 assessed as formation of oxidized TMPD during reduction og PGG2 to PGH2 preincubated for 15 mins by chromogenic assay


J Med Chem 54: 3650-60 (2011)


Article DOI: 10.1021/jm200063s
BindingDB Entry DOI: 10.7270/Q24M94WS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.30E+3n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
The inhibitory activity against cyclooxygenase Prostaglandin G/H synthase 2 (COX-2) measured as PGE-2 production after blood coagulation using human ...


J Med Chem 45: 5182-5 (2002)


Article DOI: 10.1021/jm020920n
BindingDB Entry DOI: 10.7270/Q2WS8SM7
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50116538
PNG
(3-{[3-(4-Benzyl-phenoxy)-propyl]-methyl-amino}-pro...)
Show SMILES CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
Show InChI InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
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n/an/a 2.5n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of leukotriene A4 hydrolase in human recombinant assay


Bioorg Med Chem Lett 12: 3383-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00760-6
BindingDB Entry DOI: 10.7270/Q2N8795W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50085279
PNG
(1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine | 1-[2-...)
Show SMILES C(CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
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n/an/a 26n/an/an/an/an/an/a



Pharmacia Corporation

Curated by ChEMBL


Assay Description
Inhibition of leukotriene A4 hydrolase in human recombinant assay


Bioorg Med Chem Lett 12: 3383-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00760-6
BindingDB Entry DOI: 10.7270/Q2N8795W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50125425
PNG
(1-[2-(4-Benzyl-phenoxy)-ethyl]-1H-imidazole | CHEM...)
Show SMILES C(Cn1ccnc1)Oc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C18H18N2O/c1-2-4-16(5-3-1)14-17-6-8-18(9-7-17)21-13-12-20-11-10-19-15-20/h1-11,15H,12-14H2
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n/an/a 120n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant human leukotriene A4 hydrolase.


Bioorg Med Chem Lett 13: 1137-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00039-8
BindingDB Entry DOI: 10.7270/Q2891587
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50125428
PNG
(1-[2-(4-Benzyl-phenoxy)-ethyl]-1H-benzoimidazole |...)
Show SMILES C(Cn1cnc2ccccc12)Oc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C22H20N2O/c1-2-6-18(7-3-1)16-19-10-12-20(13-11-19)25-15-14-24-17-23-21-8-4-5-9-22(21)24/h1-13,17H,14-16H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant human leukotriene A4 hydrolase.


Bioorg Med Chem Lett 13: 1137-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00039-8
BindingDB Entry DOI: 10.7270/Q2891587
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50085279
PNG
(1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine | 1-[2-...)
Show SMILES C(CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C19H23NO/c1-2-6-17(7-3-1)16-18-8-10-19(11-9-18)21-15-14-20-12-4-5-13-20/h1-3,6-11H,4-5,12-16H2
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n/an/a 26n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of recombinant human leukotriene A4 hydrolase.


Bioorg Med Chem Lett 13: 1137-9 (2003)


Article DOI: 10.1016/s0960-894x(03)00039-8
BindingDB Entry DOI: 10.7270/Q2891587
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 700n/an/an/an/an/an/a



Université de Liège

Curated by ChEMBL


Assay Description
Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production


J Med Chem 47: 6749-59 (2004)


Article DOI: 10.1021/jm049480l
BindingDB Entry DOI: 10.7270/Q2FF3RVK
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 600n/an/an/an/an/an/a



Università di Messina

Curated by ChEMBL


Assay Description
In vitro inhibition activity against cyclooxygenase 2 with the compound dissolved in DMSO


Bioorg Med Chem Lett 15: 3930-3 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.093
BindingDB Entry DOI: 10.7270/Q2S1822V
More data for this
Ligand-Target Pair
Aromatase (CYP19)


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 2.70E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of aromatase in SK-BR-3 cells by tritiated water release assay


J Med Chem 50: 1635-44 (2007)


Article DOI: 10.1021/jm061133j
BindingDB Entry DOI: 10.7270/Q2668CWS
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (Cyclooxygenase-2)


(Ovis aries (Sheep))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 1.92E+3n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-2 using arachidonic acid after 5 mins by colorimetric method


Bioorg Med Chem 23: 6807-14 (2015)


Article DOI: 10.1016/j.bmc.2015.10.007
BindingDB Entry DOI: 10.7270/Q22N543P
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tohoku Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of ovine COX-1 using arachidonic acid after 5 mins by colorimetric method


Bioorg Med Chem 23: 6807-14 (2015)


Article DOI: 10.1016/j.bmc.2015.10.007
BindingDB Entry DOI: 10.7270/Q22N543P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50247069
PNG
(2-(7-(benzyloxy)-1H-indol-3-yl)ethanamine | CHEMBL...)
Show SMILES NCCc1c[nH]c2c(OCc3ccccc3)cccc12
Show InChI InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
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n/an/a 1.25E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase activity of human leukotriene A4 hydrolase assessed as para-nitroanilide release by spectrophotometry


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50247033
PNG
(2-amino-3-(5-(benzyloxy)-1H-indol-3-yl)propanoic a...)
Show SMILES NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O
Show InChI InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
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n/an/a 1.73E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase activity of human leukotriene A4 hydrolase assessed as para-nitroanilide release by spectrophotometry


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50247069
PNG
(2-(7-(benzyloxy)-1H-indol-3-yl)ethanamine | CHEMBL...)
Show SMILES NCCc1c[nH]c2c(OCc3ccccc3)cccc12
Show InChI InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
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n/an/a 2.17E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of epoxide hydrolase activity of human leukotriene A4 hydrolase assessed as LTB4 level by ELISA


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50247033
PNG
(2-amino-3-(5-(benzyloxy)-1H-indol-3-yl)propanoic a...)
Show SMILES NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O
Show InChI InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
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n/an/a 2.31E+5n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of epoxide hydrolase activity of human leukotriene A4 hydrolase assessed as LTB4 level by ELISA


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))
BDBM50247069
PNG
(2-(7-(benzyloxy)-1H-indol-3-yl)ethanamine | CHEMBL...)
Show SMILES NCCc1c[nH]c2c(OCc3ccccc3)cccc12
Show InChI InChI=1S/C17H18N2O/c18-10-9-14-11-19-17-15(14)7-4-8-16(17)20-12-13-5-2-1-3-6-13/h1-8,11,19H,9-10,12,18H2
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n/an/a 5.25E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human nonpancreatic secretory phospholipase A2


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Phospholipase A2, membrane associated


(Homo sapiens (Human))
BDBM50247033
PNG
(2-amino-3-(5-(benzyloxy)-1H-indol-3-yl)propanoic a...)
Show SMILES NC(Cc1c[nH]c2ccc(OCc3ccccc3)cc12)C(O)=O
Show InChI InChI=1S/C18H18N2O3/c19-16(18(21)22)8-13-10-20-17-7-6-14(9-15(13)17)23-11-12-4-2-1-3-5-12/h1-7,9-10,16,20H,8,11,19H2,(H,21,22)
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n/an/a 4.21E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human nonpancreatic secretory phospholipase A2


J Med Chem 51: 7882-8 (2008)


Article DOI: 10.1021/jm8010096
BindingDB Entry DOI: 10.7270/Q2VH5NQQ
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (Human))
BDBM50056999
PNG
(CHEMBL56367 | nimesulide)
Show SMILES CS(=O)(=O)Nc1ccc(cc1Oc1ccccc1)[N+]([O-])=O
Show InChI InChI=1S/C13H12N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h2-9,14H,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universidade Federal do Rio de Janeiro

Curated by ChEMBL


Assay Description
Inhibition of COX2 in LPS-stimulated human whole blood assessed as TXB2 production by enzyme immunoassay


Bioorg Med Chem 17: 1125-31 (2009)


Article DOI: 10.1016/j.bmc.2008.12.045
BindingDB Entry DOI: 10.7270/Q2B56JMD
More data for this
Ligand-Target Pair
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50294164
PNG
(1-(2,2'-bithiophen-5-yl)methanamine | 2,2'-bithiop...)
Show SMILES NCc1ccc(s1)-c1cccs1
Show InChI InChI=1S/C9H9NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H,6,10H2
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n/an/a 7.52E+4n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupo...


J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Leukotriene A4 hydrolase


(Homo sapiens (Human))
BDBM50294165
PNG
((4-(thiophen-2-yl)phenyl)methanamine | 1-(4-thioph...)
Show SMILES NCc1ccc(cc1)-c1cccs1
Show InChI InChI=1S/C11H11NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H,8,12H2
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n/an/a 1.06E+5n/an/an/an/an/an/a



deCODE biostructures, Inc.

Curated by ChEMBL


Assay Description
Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE


J Med Chem 52: 4694-715 (2009)


Article DOI: 10.1021/jm900259h
BindingDB Entry DOI: 10.7270/Q2F47P6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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