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Name | CHEMBL3909253 |
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Molecular formula | C70H110N22O19S2 |
IUPAC name | (3S)-3-[[2-[4-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethyl]piperazin-1-yl]acetyl]amino]-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid |
Molecular weight | 1627.91 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 20 |
XlogP | -6.7 |
Synonyms | N/A |
Inchi Key | GXCZZATWOZASHE-WIRSSUKHSA-N |
Inchi ID | InChI=1S/C70H110N22O19S2/c1-38(2)24-48(66(107)84-46(61(72)102)16-23-112-9)86-67(108)50(26-43-29-73-36-78-43)81-56(97)31-77-70(111)60(39(3)4)89-62(103)40(5)80-65(106)49(25-42-28-75-45-13-11-10-12-44(42)45)87-64(105)47(14-15-54(71)95)85-68(109)51(27-59(100)101)82-58(99)33-92-21-19-91(20-22-92)18-17-74-55(96)30-76-63(104)53(35-113-37-79-41(6)94)88-69(110)52(34-93)83-57(98)32-90(7)8/h10-13,28-29,36,38-40,46-53,60,75,93H,14-27,30-35,37H2,1-9H3,(H2,71,95)(H2,72,102)(H,73,78)(H,74,96)(H,76,104)(H,77,111)(H,79,94)(H,80,106)(H,81,97)(H,82,99)(H,83,98)(H,84,107)(H,85,109)(H,86,108)(H,87,105)(H,88,110)(H,89,103)(H,100,101)/t40-,46-,47-,48-,49-,50-,51-,52-,53-,60-/m0/s1 |
PubChem CID | 134132331 |
ChEMBL | CHEMBL3909253 |
IUPHAR | N/A |
BindingDB | N/A |
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 |
---|---|---|---|---|---|
549190 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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