Name: PCSK9 ligand 1
Rating: 5 (10 reviews)

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HIT ID:HIT212666427
Cas No:
常用名:PCSK9 ligand 1
IUPAC:4'-{[(1R)-6-(2-{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(Z)-{[(tert-butoxy)carbonyl]amino}({[(tert-butoxy)carbonyl]imino})methyl]amino}pentanamido]ethoxy}ethoxy)-1-methyl-1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro-[1,1'-biphenyl]-4-carboxylic acid
IUPAC:4'-{[(1R)-6-(2-{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{[(Z)-{[(tert-butoxy)carbonyl]amino}({[(tert-butoxy)carbonyl]imino})methyl]amino}pentanamido]ethoxy}ethoxy)-1-methyl-1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-2'-fluoro-[1,1'-biphenyl]-4-carboxylic acid
InChI key:BOAJXEFAPWTSFX-FXASYPJLSA-N

分子式:C53H69FN8O13S
分子量:1077.24
氢键供体数 (HBD):7
氢键受体数 (HBA):13
LogP:4.737447
SMILES:CC(C)(C)OC(=O)N[C@@H](CCCN\C(NC(=O)OC(C)(C)C)=N\C(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3nccs3)c2cc1Oc1ccc(c(F)c1)-c1ccc(cc1)C(O)=O
SMILES:CC(C)(C)OC(=O)N[C@@H](CCCN\C(NC(=O)OC(C)(C)C)=N\C(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3nccs3)c2cc1Oc1ccc(c(F)c1)-c1ccc(cc1)C(O)=O

PCSK9 ligand 1 is a small molecule ligand for proprotein convertase substilisin-like/kexin type 9 (PCSK9) and shows high affinity to PCSK9(Ki of 107 nM).

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