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Name | CHEMBL3962352 |
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Molecular formula | C69H108N20O21S2 |
IUPAC name | (4S)-4-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-5-[2-[2-[2-[[(2S)-5-amino-1-[[(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]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid |
Molecular weight | 1617.86 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 20 |
XlogP | -6.5 |
Synonyms | N/A |
Inchi Key | GJUDIFZSHGQXAA-CFQNFXDJSA-N |
Inchi ID | InChI=1S/C69H108N20O21S2/c1-37(2)24-48(66(105)84-45(60(71)99)18-23-111-9)85-67(106)50(26-42-28-72-35-77-42)82-55(94)30-76-69(108)59(38(3)4)88-61(100)39(5)79-65(104)49(25-41-27-74-44-13-11-10-12-43(41)44)86-64(103)47(14-16-53(70)92)81-57(96)33-110-22-21-109-20-19-73-62(101)46(15-17-58(97)98)80-54(93)29-75-63(102)52(34-112-36-78-40(6)91)87-68(107)51(32-90)83-56(95)31-89(7)8/h10-13,27-28,35,37-39,45-52,59,74,90H,14-26,29-34,36H2,1-9H3,(H2,70,92)(H2,71,99)(H,72,77)(H,73,101)(H,75,102)(H,76,108)(H,78,91)(H,79,104)(H,80,93)(H,81,96)(H,82,94)(H,83,95)(H,84,105)(H,85,106)(H,86,103)(H,87,107)(H,88,100)(H,97,98)/t39-,45-,46-,47-,48-,49-,50-,51-,52-,59-/m0/s1 |
PubChem CID | 134155412 |
ChEMBL | CHEMBL3962352 |
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 |
---|---|---|---|---|---|
549066 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
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