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Target
Peptidyl-prolyl cis-trans isomerase A
Ligand
BDBM50218665
Substrate
n/a
Meas. Tech.
ChEMBL_1741762 (CHEMBL4157512)
Kd
3.3±n/a nM
Citation
 Mackman, RL; Steadman, VA; Dean, DK; Jansa, P; Poullennec, KG; Appleby, T; Austin, C; Blakemore, CA; Cai, R; Cannizzaro, C; Chin, G; Chiva, JC; Dunbar, NA; Fliri, H; Highton, AJ; Hui, H; Ji, M; Jin, H; Karki, K; Keats, AJ; Lazarides, L; Lee, YJ; Liclican, A; Mish, M; Murray, B; Pettit, SB; Pyun, P; Sangi, M; Santos, R; Sanvoisin, J; Schmitz, U; Schrier, A; Siegel, D; Sperandio, D; Stepan, G; Tian, Y; Watt, GM; Yang, H; Schultz, BE Discovery of a Potent and Orally Bioavailable Cyclophilin Inhibitor Derived from the Sanglifehrin Macrocycle. J Med Chem 61:9473-9499 (2018) [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:
BDBM50218665
Synonyms:
SANGLIFEHRIN A
Type:
Small organic molecule
Emp. Form.:
C60H91N5O13
Mol. Mass.:
1090.3902
SMILES:
[H][C@@]12CCCN(N1)C(=O)[C@H](Cc1cccc(O)c1)NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC2=O)C(\C)=C\C=C\CC[C@H](C)[C@@H](O)C[C@@H]1O[C@@]2(NC(=O)[C@@H](CC)C[C@@H]2C)[C@@H](C)[C@@H](O)[C@H]1C)C(C)C |r,t:39,41|
Structure:
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