Name: R18
Rating: 5 (10 reviews)

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HIT ID:HIT218852087
Cas No:211364-78-2
常用名:R18
IUPAC:(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carboxybutanamido]propanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
IUPAC:(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}pentanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-4-methylpentanamido]-4-carboxybutanamido]propanamido]-3-carbamoylpropanamido]-4-(methylsulfanyl)butanamido]-3-sulfanylpropanamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
InChI key:YSKZRNFKZLWXRG-ZHTKBQOPSA-N

分子式:C101H157N27O29S3
分子量:2309.71
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
SMILES:CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O

Antagonist of 14.3.3 proteins (KD ≈80 nM). Competitively inhibits 14.3.3-ligand interactions without requiring phosphorylation. Blocks the ability of 14.3.3 to bind to target proteins such as Raf-1, Bad, ASK1 and exoenzyme S.

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