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Target
Peptidyl-prolyl cis-trans isomerase A
Ligand
BDBM50022815
Substrate
n/a
Meas. Tech.
ChEMBL_1741762 (CHEMBL4157512)
Kd
17±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:
BDBM50022815
Synonyms:
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone | 30-Ethyl-33-((E)-1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone | 30-Ethyl-33-(1-hydroxy-2-methyl-hex-4-enyl)-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone | CYCLOSPORINE | Cyclosporin A | Cyclosporine A | Cyclosproine A | US10077289, Compound Cyclosporin A | US9138393, Cyclosporin A
Type:
Small organic molecule
Emp. Form.:
C62H111N11O12
Mol. Mass.:
1202.6112
SMILES:
CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)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|
Structure:
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