Caffeic acid-pYEEIE | CAS 507471-72-9 | AnyMole

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HIT218852056

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HIT218852056

HIT ID:HIT218852056
Cas No:507471-72-9
常用名:Caffeic acid-pYEEIE
IUPAC:(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
IUPAC:(2S)-2-[(2S,3S)-2-[(2S)-4-carboxy-2-[(2S)-4-carboxy-2-[(2S)-2-[3-(3,4-dihydroxyphenyl)prop-2-enamido]-3-[4-(phosphonooxy)phenyl]propanamido]butanamido]butanamido]-3-methylpentanamido]pentanedioic acid
InChI key:OLKLXQPYJYPETQ-MHHBLTBDSA-N

分子式:C39H50N5O19P
分子量:923.819
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
SMILES:CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(OP(O)(O)=O)cc1)NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

Phosphopeptide ligand for the src SH2 domain (IC50 = 42 nM); displays 30-fold higher affinity than N-acetyl-O-phosphono-Tyr-Glu-Glu-Ile-Glu (Ac-pYEEIE,).

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