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Name | Compound SRTX6b |
---|---|
Molecular formula | C64H86N14O15S |
IUPAC name | (3S)-3-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid |
Molecular weight | 1323.54 |
Hydrogen bond acceptor | 18 |
Hydrogen bond donor | 17 |
XlogP | 0.5 |
Synonyms | BDBM50289654 D0HA5S CHEMBL436894 |
Inchi Key | SFSIFZZQDRPMDO-CSJJGNFLSA-N |
Inchi ID | InChI=1S/C64H86N14O15S/c1-7-35(6)54(63(91)75-49(64(92)93)26-38-29-68-43-16-12-11-15-41(38)43)78-62(90)53(34(4)5)77-60(88)48(28-52(81)82)74-56(84)44(21-22-51(66)80)70-59(87)47(27-39-30-67-32-69-39)73-61(89)50(31-94)76-58(86)46(24-36-13-9-8-10-14-36)72-57(85)45(25-37-17-19-40(79)20-18-37)71-55(83)42(65)23-33(2)3/h8-20,29-30,32-35,42,44-50,53-54,68,79,94H,7,21-28,31,65H2,1-6H3,(H2,66,80)(H,67,69)(H,70,87)(H,71,83)(H,72,85)(H,73,89)(H,74,84)(H,75,91)(H,76,86)(H,77,88)(H,78,90)(H,81,82)(H,92,93)/t35-,42-,44-,45-,46-,47-,48-,49-,50-,53-,54-/m0/s1 |
PubChem CID | 44293162 |
ChEMBL | CHEMBL436894 |
IUPHAR | N/A |
BindingDB | 50289654 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand has more than 10 hydrogen bond acceptor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
313207 | Endothelin receptor type B | P28088 | EDNRB | Bos taurus (Bovine) | 441 |
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