Name: Endothelin-1 (1-15), amide, human
Rating: 5 (10 reviews)

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HIT ID:HIT212709513
Cas No:
常用名:Endothelin-1 (1-15), amide, human
常用名:Endothelin-1 (1-15), amide, human
IUPAC:(3S)-3-[(2R)-2-[(2R)-2-{[(1S,4S,7R,10R,13S,16R,19R,22S,25S,28S,31S,36S,39S,42R,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-(propan-2-yl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1R,2S)-1-{[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
IUPAC:(3S)-3-[(2R)-2-[(2R)-2-{[(1S,4S,7R,10R,13S,16R,19R,22S,25S,28S,31S,36S,39S,42R,45R)-31-amino-7-(4-aminobutyl)-39-benzyl-4-(2-carboxyethyl)-10-(carboxymethyl)-19,22,28-tris(hydroxymethyl)-42-[(4-hydroxyphenyl)methyl]-16-(2-methylpropyl)-13-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecaoxo-45-(propan-2-yl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaazabicyclo[23.22.4]henpentacontan-36-yl]formamido}-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]-3-{[(1S,2S)-1-{[(1R,2S)-1-{[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}propanoic acid
InChI key:ZUBDGKVDJUIMQQ-HAXDHBFHSA-N

分子式:C109H159N25O32S5
分子量:2491.91
氢键供体数 (HBD):32
氢键受体数 (HBA):35
LogP:-11.723588
SMILES:[H][C@](C)(CC)[C@]([H])(NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@@]([H])(CC(C)C)NC(=O)[C@@]([H])(Cc1c[nH]cn1)NC(=O)[C@@]1([H])CSSC[C@]([H])(N)C(=O)N[C@@]([H])(CO)C(=O)N[C@]2([H])CSSC[C@@]([H])(NC(=O)[C@@]([H])(CCC(O)=O)NC(=O)[C@@]([H])(CCCCN)NC(=O)[C@@]([H])(CC(O)=O)NC(=O)[C@@]([H])(CCSC)NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CO)NC(=O)[C@@]([H])(CO)NC2=O)C(=O)N[C@]([H])(C(C)C)C(=O)N[C@@]([H])(Cc2ccc(O)cc2)C(=O)N[C@]([H])(Cc2ccccc2)C(=O)N1)C(=O)N[C@@]([H])(C(=O)N[C@]([H])(Cc1c[nH]c2ccccc12)C(O)=O)[C@@]([H])(C)CC
SMILES:[H][C@](C)(CC)[C@]([H])(NC(=O)[C@]([H])(CC(O)=O)NC(=O)[C@@]([H])(CC(C)C)NC(=O)[C@@]([H])(Cc1c[nH]cn1)NC(=O)[C@@]1([H])CSSC[C@]([H])(N)C(=O)N[C@@]([H])(CO)C(=O)N[C@]2([H])CSSC[C@@]([H])(NC(=O)[C@@]([H])(CCC(O)=O)NC(=O)[C@@]([H])(CCCCN)NC(=O)[C@@]([H])(CC(O)=O)NC(=O)[C@@]([H])(CCSC)NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CO)NC(=O)[C@@]([H])(CO)NC2=O)C(=O)N[C@]([H])(C(C)C)C(=O)N[C@@]([H])(Cc2ccc(O)cc2)C(=O)N[C@]([H])(Cc2ccccc2)C(=O)N1)C(=O)N[C@@]([H])(C(=O)N[C@]([H])(Cc1c[nH]c2ccccc12)C(O)=O)[C@@]([H])(C)CC

Endothelin-1 is one of the there isoforms of endothelin (identified as ET-1, -2, -3) with varying regions of expression and binding to at least four known endothelin receptors, ETA, ETB1, ETB2 and ETC.

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