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Name | CHEMBL3956532 |
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Molecular formula | C72H117N23O17S2 |
IUPAC name | (2S)-2-[[(2S)-1-[[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]-6-amino-1-oxohexan-2-yl]amino]-N-[(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]pentanediamide |
Molecular weight | 1640.99 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 20 |
XlogP | -3.8 |
Synonyms | N/A |
Inchi Key | HJBCBNIWNOHHOB-MQORCJJUSA-N |
Inchi ID | InChI=1S/C72H117N23O17S2/c1-41(2)28-52(69(109)87-49(63(75)103)19-27-113-9)88-70(110)54(30-46-32-76-39-81-46)85-59(100)34-80-72(112)62(42(3)4)92-64(104)43(5)83-68(108)53(29-45-31-78-48-15-11-10-14-47(45)48)89-66(106)51(17-18-57(74)98)84-50(16-12-13-20-73)67(107)91-61(102)36-95-25-23-94(24-26-95)22-21-77-58(99)33-79-65(105)56(38-114-40-82-44(6)97)90-71(111)55(37-96)86-60(101)35-93(7)8/h10-11,14-15,31-32,39,41-43,49-56,62,78,84,96H,12-13,16-30,33-38,40,73H2,1-9H3,(H2,74,98)(H2,75,103)(H,76,81)(H,77,99)(H,79,105)(H,80,112)(H,82,97)(H,83,108)(H,85,100)(H,86,101)(H,87,109)(H,88,110)(H,89,106)(H,90,111)(H,92,104)(H,91,102,107)/t43-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1 |
PubChem CID | 134144971 |
ChEMBL | CHEMBL3956532 |
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 |
---|---|---|---|---|---|
549291 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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