Literature summary for 5.2.1.8 extracted from

Dubowchik, G.M.; Vrudhula, V.M.; Dasgupta, B.; Ditta, J.; Chen, T.; Sheriff, S.; Sipman, K.; Witmer, M.; Tredup, J.; Vyas, d.M.; Verdoorn, T.A.; Bollini, S.; Vinitsky, A.
2-aryl-2,2-difluoroacetamide FKBP12 ligands: synthesis and X-ray structural studies (2001), Org. Lett., 3, 3987-3990.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitor 4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate. Fluorine atoms of inhibitor participate in discrete interactions with the Phe36 phenyl ring and the Tyr26 hydroxyl group of enzyme, with the latter resembling a moderate-to-weak hydrogen bond	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
1-(2-phenylethyl)-4-pyridin-3-ylbutyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
1-benzyl-2-pyridin-3-ylethyl 1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]-D-prolinate	-	Homo sapiens
1-phenyl-3-pyridin-3-ylpropyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
3-phenyl-1-(2-pyridin-3-ylethyl)propyl 1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]-D-prolinate	-	Homo sapiens
4-phenyl-1-(2-pyridin-3-ylethyl)butyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens

Organism

Organism	UniProt	Comment	Textmining
Homo sapiens	-	isoform FKBP12	-

Ki Value [mM]

Ki Value [mM]	Ki Value maximum [mM]	Inhibitor	Comment	Organism	Structure
0.000019	-	4-phenyl-1-(3-pyridin-3-ylpropyl)butyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
0.00005	-	1-(2-phenylethyl)-4-pyridin-3-ylbutyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
0.000059	-	1-phenyl-3-pyridin-3-ylpropyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens
0.00006	-	3-phenyl-1-(2-pyridin-3-ylethyl)propyl 1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]-D-prolinate	-	Homo sapiens
0.000084	-	1-benzyl-2-pyridin-3-ylethyl 1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]-D-prolinate	-	Homo sapiens
0.00009	-	4-phenyl-1-(2-pyridin-3-ylethyl)butyl (2R)-1-[difluoro(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate	-	Homo sapiens

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Release 2023.1 (January 2023)