compound 15 [PMID: 22017539]   Click here for help

GtoPdb Ligand ID: 8636

Synonyms: 4UF
PDB Ligand
Compound class: Synthetic organic
Comment: Potent and selective MMP-13 inhibitor for possible treatment of arthritis
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 126.31
Molecular weight 446.16
XLogP 3.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1[nH]c2c(c1)cc(cc2)c1cc(nn1C)C(=O)NCc1ccc(cc1)C(=O)O
Isomeric SMILES CCOC(=O)c1[nH]c2c(c1)cc(cc2)c1cc(nn1C)C(=O)NCc1ccc(cc1)C(=O)O
InChI InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
InChI Key MMJPVSDTLGFIQW-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methylpyrazole-3-carbonyl]amino]methyl]benzoic acid
Synonyms Click here for help
4UF
Database Links Click here for help
ChEMBL Ligand CHEMBL1939876
GtoPdb PubChem SID 252166836
PubChem CID 45376872
RCSB PDB Ligand 4UF
Search Google for chemical match using the InChIKey MMJPVSDTLGFIQW-UHFFFAOYSA-N
Search Google for chemicals with the same backbone MMJPVSDTLGFIQW
SynPHARM 82515 (in complex with MMP13)
UniChem Compound Search for chemical match using the InChIKey MMJPVSDTLGFIQW-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey MMJPVSDTLGFIQW-UHFFFAOYSA-N