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BDBM50295287 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetic acid::CHEMBL1020::MCN-2559::TOLMETIN::Tolectin::[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid::[1-Methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid(tolmetin)

SMILES: Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C

InChI Key: InChIKey=UPSPUYADGBWSHF-UHFFFAOYSA-N

Data: 8 KI  1 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50295287   
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
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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350n/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




Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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820n/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




Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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1.08E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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1.30E+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




Citation and Details
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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2.25E+3n/an/an/an/an/an/an/an/a



Dallas Department of Veterans Affairs Medical Center

Curated by PDSP Ki Database




Citation and Details
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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8.78E+4n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of glyoxalase 1


Bioorg Med Chem 19: 1189-96 (2011)

More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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PubMed
8.78E+4n/an/an/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of human glyoxalase 1


Bioorg Med Chem Lett 21: 4243-7 (2011)

More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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PubMed
1.01E+6n/an/an/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged glyoxalase 1 expressed in Escherichia coli BL21 (DE3) preincubated for 20 mins by Dixon plot analysis


Bioorg Med Chem 19: 1189-96 (2011)

More data for this
Ligand-Target Pair
Interleukin-8


(Homo sapiens)
BDBM50295287
PNG
(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)ace...)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(CC(O)=O)n1C
Show InChI InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
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n/an/a 90n/an/an/an/an/an/a



Grupo Uriach

Curated by ChEMBL


Assay Description
Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay


Bioorg Med Chem Lett 19: 4026-30 (2009)

More data for this
Ligand-Target Pair