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Name | CHEMBL440986 |
---|---|
Molecular formula | C49H72N14O9S |
IUPAC name | (2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanamide |
Molecular weight | 1033.26 |
Hydrogen bond acceptor | 12 |
Hydrogen bond donor | 12 |
XlogP | 2.3 |
Synonyms | BDBM50012314 D07OAR (CH3)CCO-His-Trp-Ala-Val-Gly-His-Leu-Met-NH2 |
Inchi Key | PKBMJVZFJGPSPI-MEIFHOCSSA-N |
Inchi ID | InChI=1S/C49H72N14O9S/c1-26(2)16-35(44(68)59-34(41(50)65)14-15-73-9)60-45(69)37(18-30-21-51-24-55-30)58-39(64)23-54-47(71)40(27(3)4)63-42(66)28(5)57-43(67)36(17-29-20-53-33-13-11-10-12-32(29)33)61-46(70)38(19-31-22-52-25-56-31)62-48(72)49(6,7)8/h10-13,20-22,24-28,34-38,40,53H,14-19,23H2,1-9H3,(H2,50,65)(H,51,55)(H,52,56)(H,54,71)(H,57,67)(H,58,64)(H,59,68)(H,60,69)(H,61,70)(H,62,72)(H,63,66)/t28-,34-,35-,36-,37-,38-,40-/m0/s1 |
PubChem CID | 44306414 |
ChEMBL | CHEMBL440986 |
IUPHAR | N/A |
BindingDB | 50012314 |
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 |
---|---|---|---|---|---|
261724 | Gastrin-releasing peptide receptor | P21729 | Grpr | Mus musculus (Mouse) | 384 |
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