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Target
Peptidyl-prolyl cis-trans isomerase A
Ligand
BDBM50339005
Substrate
n/a
Meas. Tech.
ChEMBL_729492 (CHEMBL1696289)
Ki
106±n/a nM
Citation
 Gaali, S; Kozany, C; Hoogeland, B; Klein, M; Hausch, F. Facile synthesis of a fluorescent cyclosporin a analogue to study cyclophilin 40 and cyclophilin 18 ligands. ACS Med Chem Lett 1:536-539 (2010) [PubMed]  Article 
Target
Name:
Peptidyl-prolyl cis-trans isomerase A
Synonyms:
CYPA | CYPA PPIase | Cyclophilin A | Cyclosporin A-binding protein | PPIA | PPIA_HUMAN | PPIase A | Peptidyl-prolyl cis-trans isomerase A | Rotamase A
Type:
Protein
Mol. Mass.:
18015.32
Organism:
Homo sapiens (Human)
Description:
P62937
Residue:
165
Sequence:
MVNPTVFFDIAVDGEPLGRVSFELFADKVPKTAENFRALSTGEKGFGYKGSCFHRIIPGFMCQGGDFTRHNGTGGKSIYGEKFEDENFILKHTGPGILSMANAGPNTNGSQFFICTAKTEWLDGKHVVFGKVKEGMNIVEAMERFGSRNGKTSKKITIADCGQLE
  
Inhibitor
Name:
BDBM50339005
Synonyms:
5-(4-((4R,5R,E)-5-((2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-11,17,26,29-tetraisobutyl-14,32-diisopropyl-1,7,10,16,20,23,25,28,31-nonamethyl-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl)-5-hydroxy-4-methylpent-1-enyl)benzylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid | CHEMBL1688203
Type:
Small organic molecule
Emp. Form.:
C89H126N12O18
Mol. Mass.:
1652.0223
SMILES:
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\c2ccc(CNC(=O)c3ccc(c(c3)C(O)=O)-c3c4ccc(O)cc4oc4cc(=O)ccc34)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r,wU:6.53,9.9,98.121,102.107,70.75,84.89,wD:2.1,89.94,53.58,61.66,7.7,79.84,(18.81,-10.51,;17.47,-11.27,;16.14,-10.5,;14.2,-13.26,;15.53,-14.02,;16.86,-13.24,;15.54,-15.56,;14.21,-16.34,;14.22,-17.88,;12.87,-15.58,;12.87,-14.04,;11.54,-16.35,;10.21,-15.59,;8.88,-16.37,;7.54,-15.6,;7.53,-14.06,;6.2,-13.3,;4.86,-14.08,;3.53,-13.31,;2.2,-14.09,;.86,-13.33,;.85,-11.79,;-.47,-14.11,;-.45,-15.64,;-1.78,-16.42,;-3.12,-15.66,;-3.13,-14.12,;-1.8,-13.34,;-3.91,-12.79,;-5.45,-12.8,;-3.15,-11.45,;-4.45,-16.45,;-4.43,-17.98,;-3.1,-18.74,;-3.09,-20.28,;-4.42,-21.06,;-4.42,-22.6,;-5.76,-20.29,;-5.76,-18.76,;-7.1,-18,;-7.11,-16.46,;-8.44,-15.71,;-8.45,-14.18,;-9.8,-13.42,;-7.14,-13.4,;-5.81,-14.15,;-5.79,-15.68,;4.88,-15.62,;6.21,-16.38,;16.88,-16.32,;17.99,-14.4,;17.28,-17.81,;16.19,-18.9,;18.77,-18.21,;19.53,-16.87,;18.75,-15.54,;21.07,-16.86,;18.76,-19.75,;17.42,-20.51,;20.09,-20.53,;20.08,-22.07,;21.43,-19.76,;21.44,-18.22,;22.52,-17.12,;24.06,-17.12,;21.92,-15.7,;22.76,-20.54,;22.75,-22.08,;24.09,-19.78,;24.1,-18.24,;25.42,-20.55,;25.42,-22.09,;24.63,-23.42,;23.09,-23.4,;25.39,-24.76,;26.76,-19.79,;26.77,-18.25,;28.09,-20.57,;28.08,-22.11,;29.43,-19.8,;30.76,-20.58,;29.44,-18.26,;30.77,-17.5,;32.1,-18.28,;30.78,-15.96,;32.12,-15.2,;29.45,-15.18,;29.46,-13.64,;30.8,-12.88,;28.13,-12.87,;26.79,-13.63,;26.79,-15.17,;25.45,-15.93,;28.12,-15.95,;28.14,-11.33,;29.48,-10.56,;26.81,-10.55,;25.47,-11.31,;26.82,-9.01,;25.49,-8.23,;24.15,-9,;24.14,-10.54,;22.82,-8.22,;22.83,-6.68,;24.16,-5.92,;24.17,-4.38,;25.49,-6.69,;21.48,-8.98,;21.47,-10.52,;20.15,-8.21,;20.16,-6.67,;18.81,-8.97,;17.48,-8.19,;17.49,-6.65,;16.15,-8.96,;14.82,-8.18,;28.15,-8.25,;28.16,-6.71,;29.48,-9.02,)|
Structure:
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