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Name | CHEMBL3927340 |
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Molecular formula | C65H95N19O16S2 |
IUPAC name | (2S)-2-[[4-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]benzoyl]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 | 1462.71 |
Hydrogen bond acceptor | 20 |
Hydrogen bond donor | 18 |
XlogP | -1.7 |
Synonyms | SCHEMBL14959360 |
Inchi Key | ILNVFVJCDMGLOD-OCEYFDEZSA-N |
Inchi ID | InChI=1S/C65H95N19O16S2/c1-34(2)22-46(62(97)78-44(56(67)91)20-21-101-9)80-63(98)48(24-41-26-68-32-72-41)76-53(89)28-71-65(100)55(35(3)4)83-57(92)36(5)74-61(96)47(23-39-25-69-43-13-11-10-12-42(39)43)81-60(95)45(18-19-51(66)87)79-58(93)38-14-16-40(17-15-38)75-52(88)27-70-59(94)50(31-102-33-73-37(6)86)82-64(99)49(30-85)77-54(90)29-84(7)8/h10-17,25-26,32,34-36,44-50,55,69,85H,18-24,27-31,33H2,1-9H3,(H2,66,87)(H2,67,91)(H,68,72)(H,70,94)(H,71,100)(H,73,86)(H,74,96)(H,75,88)(H,76,89)(H,77,90)(H,78,97)(H,79,93)(H,80,98)(H,81,95)(H,82,99)(H,83,92)/t36-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1 |
PubChem CID | 89574666 |
ChEMBL | CHEMBL3927340 |
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 |
---|---|---|---|---|---|
539429 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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