Literature summary for 3.4.24.B4 extracted from

Heim-Riether, A.; Taylor, S.J.; Liang, S.; Gao, D.A.; Xiong, Z.; Michael August, E.; Collins, B.K.; Farmer, B.T.; Haverty, K.; Hill-Drzewi, M.; Junker, H.D.; Mariana Margarit, S.; Moss, N.; Neumann, T.; Proudfoot, J.R.; Keenan, L.S.; Sekul, R.; Zhang, Q.; Li, J.; Farrow, N.A.
Improving potency and selectivity of a new class of non-Zn-chelating MMP-13 inhibitors (2009), Bioorg. Med. Chem. Lett., 19, 5321-5324.

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Inhibitors

Inhibitors	Comment	Organism
5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide	discovery and optimization of potency and selectivity of the non-Zn-chelating MMP-13 inhibitor with the aid of protein co-crystal structural information, binding mode, overview. 1 binds in the active site region despite not interacting with the catalytic zinc	Homo sapiens
5-(5-chloropyridin-2-yl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide	-	Homo sapiens
5-[4-(1-benzofuran-2-ylmethoxy)phenyl]-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide	-	Homo sapiens
5-[4-(acetylamino)phenyl]-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-ethoxyphenyl)furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methoxyphenyl)furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methylphenyl)furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-phenoxyphenyl)furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(1H-pyrazol-3-ylmethoxy)phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(methylsulfamoyl)phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(1,5-dimethyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(1-methyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(6-methylpyridin-2-yl)methoxy]phenyl]furan-2-carboxamide	-	Homo sapiens
N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(methylsulfonyl)amino]phenyl]furan-2-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-1-benzofuran-2-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-1-methyl-1H-pyrazole-3-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-4,5-dimethylfuran-2-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-5-methylfuran-2-carboxamide	-	Homo sapiens
N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-6-methylpyridine-2-carboxamide	-	Homo sapiens

Metals/Ions

Metals/Ions	Comment	Organism	Structure
Ca2+	dependent on	Homo sapiens
Zn2+	dependent on. MMPs have a conserved active site motif, where a tris(histidine)-bound zinc(II) acts as the catalytic site for substrate hydrolysis	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	-	-

Synonyms

Synonyms	Comment	Organism
MMP-13	-	Homo sapiens

IC50 Value

IC50 Value	IC50 Value Maximum	Comment	Organism	Inhibitor
0.000002	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide
0.000004	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(1,5-dimethyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide
0.000006	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	5-[4-(1-benzofuran-2-ylmethoxy)phenyl]-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
0.000006	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(1H-pyrazol-3-ylmethoxy)phenyl]furan-2-carboxamide
0.000017	-	above, pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-6-methylpyridine-2-carboxamide
0.000025	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(1-methyl-1H-pyrazol-3-yl)methoxy]phenyl]furan-2-carboxamide
0.000031	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-1-methyl-1H-pyrazole-3-carboxamide
0.000032	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-ethoxyphenyl)furan-2-carboxamide
0.00004	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(6-methylpyridin-2-yl)methoxy]phenyl]furan-2-carboxamide
0.000057	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-5-methylfuran-2-carboxamide
0.000063	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-4,5-dimethylfuran-2-carboxamide
0.000088	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
0.00022	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methoxyphenyl)furan-2-carboxamide
0.000245	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	5-(5-chloropyridin-2-yl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
0.00029	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-methylphenyl)furan-2-carboxamide
0.00043	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	5-(4-chlorophenyl)-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
0.00046	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-[(methylsulfonyl)amino]phenyl]furan-2-carboxamide
0.00048	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(methylsulfamoyl)phenyl]furan-2-carboxamide
0.00062	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[4-(5-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]carbamoyl]furan-2-yl)phenyl]-1-benzofuran-2-carboxamide
0.00155	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	5-[4-(acetylamino)phenyl]-N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]furan-2-carboxamide
0.006	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
0.05	-	pH not specified in the publication, temperature not specified in the publication	Homo sapiens	N-[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-5-(4-phenoxyphenyl)furan-2-carboxamide