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BDBM50027952 5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acetic acid::CHEMBL19490::Zomepirac::[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]acetic acid

SMILES: Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1

InChI Key: InChIKey=ZXVNMYWKKDOREA-UHFFFAOYSA-N

Data: 7 KI  1 IC50

PDB links: 2 PDB IDs match 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 8 hits for monomerid = 50027952   
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


(Homo sapiens (Human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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Article
PubMed
96n/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))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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430n/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))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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810n/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
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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1.07E+5n/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)


Article DOI: 10.1016/j.bmc.2010.12.039
BindingDB Entry DOI: 10.7270/Q2222V2X
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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3.35E+5n/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)


Article DOI: 10.1016/j.bmc.2010.12.039
BindingDB Entry DOI: 10.7270/Q2222V2X
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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3.35E+5n/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)


Article DOI: 10.1016/j.bmcl.2011.05.095
BindingDB Entry DOI: 10.7270/Q23R0T76
More data for this
Ligand-Target Pair
Serum albumin


(Homo sapiens (Human))
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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1.00E+14n/an/an/an/an/an/an/an/a



Molecular Discovery Ltd.

Curated by ChEMBL


Assay Description
Binding affinity towards human serum albumin


J Med Chem 48: 2469-79 (2005)


Article DOI: 10.1021/jm049227l
BindingDB Entry DOI: 10.7270/Q2125WDN
More data for this
Ligand-Target Pair
Cyclooxygenase


(Bos taurus)
BDBM50027952
PNG
(5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrole-2-acet...)
Show SMILES Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H14ClNO3/c1-9-7-12(8-13(18)19)17(2)14(9)15(20)10-3-5-11(16)6-4-10/h3-7H,8H2,1-2H3,(H,18,19)
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of prostaglandin G/H synthase obtained from bovine seminal vesicles.


J Med Chem 27: 1379-88 (1984)


BindingDB Entry DOI: 10.7270/Q2222X0V
More data for this
Ligand-Target Pair