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Name | CHEMBL3904512 |
---|---|
Molecular formula | C67H107N21O18S2 |
IUPAC name | (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]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 | 1558.84 |
Hydrogen bond acceptor | 23 |
Hydrogen bond donor | 21 |
XlogP | -4.3 |
Synonyms | N/A |
Inchi Key | PVBSLLGNVPTSHY-KTSADDIUSA-N |
Inchi ID | InChI=1S/C67H107N21O18S2/c1-35(2)22-46(63(102)81-43(57(70)96)19-21-107-9)84-64(103)48(24-40-26-71-33-75-40)78-53(93)28-74-67(106)56(36(3)4)87-58(97)37(5)77-62(101)47(23-39-25-72-42-15-11-10-14-41(39)42)85-61(100)45(17-18-52(69)92)83-60(99)44(16-12-13-20-68)82-65(104)49(30-89)79-54(94)27-73-59(98)51(32-108-34-76-38(6)91)86-66(105)50(31-90)80-55(95)29-88(7)8/h10-11,14-15,25-26,33,35-37,43-51,56,72,89-90H,12-13,16-24,27-32,34,68H2,1-9H3,(H2,69,92)(H2,70,96)(H,71,75)(H,73,98)(H,74,106)(H,76,91)(H,77,101)(H,78,93)(H,79,94)(H,80,95)(H,81,102)(H,82,104)(H,83,99)(H,84,103)(H,85,100)(H,86,105)(H,87,97)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,56-/m0/s1 |
PubChem CID | 134135229 |
ChEMBL | CHEMBL3904512 |
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 |
---|---|---|---|---|---|
551249 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
551250 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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