Name: α-Conotoxin GID
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218851641
Cas No:547741-78-6
常用名:α-Conotoxin GID
IUPAC:2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-2-{[(1R,6R,12S,15S,17R,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(3-carbamimidamidopropyl)-21,24,45-tris(carbamoylmethyl)-6-carboxy-17-hydroxy-48-(hydroxymethyl)-12-[(1H-imidazol-5-yl)methyl]-36-methyl-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-9,27-bis(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}ethyl]propanedioic acid
IUPAC:2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-5-carbamimidamidopentanamido]-3-carboxypropanamido]-2-{[(1R,6R,12S,15S,17R,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-30-(3-carbamimidamidopropyl)-21,24,45-tris(carbamoylmethyl)-6-carboxy-17-hydroxy-48-(hydroxymethyl)-12-[(1H-imidazol-5-yl)methyl]-36-methyl-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-9,27-bis(propan-2-yl)-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecaazatetracyclo[31.17.7.0^{15,19}.0^{39,43}]heptapentacontan-53-yl]carbamoyl}ethyl]propanedioic acid
InChI key:FTMUINAVKGSANR-ZJKRMIRGSA-N

分子式:C84H132N30O31S4
分子量:2186.4
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)C(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)C(C)C)C(O)=O
SMILES:[H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@]1([H])CSSC[C@H](NC(=O)C(NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@]3([H])C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@]([H])(CSSC[C@H](NC(=O)[C@H](CC(C(O)=O)C(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)CC)C(=O)N1)NC(=O)[C@H](C)NC2=O)C(C)C)C(C)C)C(O)=O

α-Conotoxin GID为一种麻痹性肽类神经毒素，能选择性地拮抗nAChR，具有不同亚型的IC50值：5 nM（α7）、3 nM（α3β2）和150 nM（α4β2）。该化合物是含有丰富二硫键的小分子肽，拥有缓解慢性疼痛的潜在效用。α-Conotoxin GID含C端羧酸酯结构，替换为羧酰胺会使其对α4β2nAChR的作用降低。该化合物可从锥螺科海洋生物中提取。

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