Literature summary for 5.2.1.8 extracted from

Holt, D.A.; Luengo, J.I.; Yamashita, D.S.; Oh, H.J.; Konialian, A.L.; Yen, H.K.; Rozamus, L.W.; Brandt, M.; Bossard, M.J.; Levy, m.A.; Eggleston, D.S.; g Liang, J.; Schultz, L.W.; Stout, t.J.; Clardyt, J.
Design, synthesis and kinetic evaluation of high-affinity FKBP ligands and the X-ray Crystal structures of their complexes with FKBP12 (1993), J. Am. Chem. Soc., 115, 9925-9938.

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Crystallization (Commentary)

Crystallization (Comment)	Organism
in complex with inhibitors (1R)-1,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate, (1S)-1-cyclohexyl-3-phenylpropyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate, (24aS)-17,17-dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21H)-tetrone	Homo sapiens

Inhibitors

Inhibitors	Comment	Organism	Structure
(1R)-1,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate	-	Homo sapiens
(1S)-1-cyclohexyl-3-phenylpropyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	-	Homo sapiens
(24aS)-17,17-dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21)-tetrone	-	Homo sapiens
(3S,26aR)-19,19-dimethyl-3-(2-phenylethyl)-12,13,14,15,18,19,24,25,26,26a-decahydro-3H,10H-4,8-(metheno)pyrido[2,1-c][1,9,17,4]trioxazacyclotricosine-1,16,20,21(11H,23H)-tetrone	-	Homo sapiens
3-(3,4,5-trimethoxyphenyl)propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)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
0.000001	-	(3S,26aR)-19,19-dimethyl-3-(2-phenylethyl)-12,13,14,15,18,19,24,25,26,26a-decahydro-3H,10H-4,8-(metheno)pyrido[2,1-c][1,9,17,4]trioxazacyclotricosine-1,16,20,21(11H,23H)-tetrone	-	Homo sapiens
0.000007	-	(1S)-1-cyclohexyl-3-phenylpropyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	-	Homo sapiens
0.00001	-	(1R)-1,3-diphenyl-1-propyl (2S)-1-(3,3-dimethyl-1,2-dioxopentyl)-2-piperidinecarboxylate	-	Homo sapiens
0.000012	-	3-(3,4,5-trimethoxyphenyl)propyl (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate	-	Homo sapiens
0.0001	-	(24aS)-17,17-dimethylhexadecahydropyrido[2,1-c][1,9,4]dioxazacyclohenicosine-1,14,18,19(3H,21)-tetrone	-	Homo sapiens

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Release 2023.1 (January 2023)