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Name | BOC-TRP-MET-ASP-PHE-NH2 |
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Molecular formula | C34H44N6O8S |
IUPAC name | (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid |
Molecular weight | 696.82 |
Hydrogen bond acceptor | 9 |
Hydrogen bond donor | 7 |
XlogP | 2.3 |
Synonyms | DDROKKYSSQPXQO-FWEHEUNISA-N 5235-21-2 (6S,9S,12S)-6-((1H-indol-3-yl)methyl)-12-((S)-1-amino-1-oxo-3-phenylpropan-2-ylcarbamoyl)-2,2-dimethyl-9-(2-(methylthio)ethyl)-4,7,10-trioxo-3-oxa-5,8,11-triazatetradecan-14-oic acid Boc tetragastrin 3-{2-[2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-4-methylsulfanyl-butyrylamino}-N-(1-carbamoyl-2-phenyl-ethyl)-succinamic acid [ Show all ] |
Inchi Key | DDROKKYSSQPXQO-FWEHEUNISA-N |
Inchi ID | InChI=1S/C34H44N6O8S/c1-34(2,3)48-33(47)40-26(17-21-19-36-23-13-9-8-12-22(21)23)31(45)37-24(14-15-49-4)30(44)39-27(18-28(41)42)32(46)38-25(29(35)43)16-20-10-6-5-7-11-20/h5-13,19,24-27,36H,14-18H2,1-4H3,(H2,35,43)(H,37,45)(H,38,46)(H,39,44)(H,40,47)(H,41,42)/t24-,25-,26-,27-/m0/s1 |
PubChem CID | 13178389 |
ChEMBL | CHEMBL64605 |
IUPHAR | N/A |
BindingDB | 50002477 |
DrugBank | N/A |
Structure | |
Lipinski's druglikeness | This ligand has more than 5 hydrogen bond donor. This ligand is heavier than 500 daltons. |
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GLASS ID | Name | UniProt | Gene | Species | Length |
---|---|---|---|---|---|
57392 | Cholecystokinin receptor type A | P30551 | Cckar | Rattus norvegicus (Rat) | 444 |
57393 | Cholecystokinin receptor type A | Q63931 | CCKAR | Cavia porcellus (Guinea pig) | 430 |
57390 | Gastrin/cholecystokinin type B receptor | P32239 | CCKBR | Homo sapiens (Human) | 447 |
57391 | Gastrin/cholecystokinin type B receptor | P30553 | Cckbr | Rattus norvegicus (Rat) | 452 |
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