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Name | CHEMBL3979188 |
---|---|
Molecular formula | C67H106N18O17S |
IUPAC name | 2-[4-[2-[[8-[[(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]-8-oxooctyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1467.75 |
Hydrogen bond acceptor | 23 |
Hydrogen bond donor | 16 |
XlogP | -6.7 |
Synonyms | N/A |
Inchi Key | OAORHFWEWUNCRA-DNCOJZTMSA-N |
Inchi ID | InChI=1S/C67H106N18O17S/c1-41(2)30-50(65(100)78-48(61(69)96)19-29-103-6)79-66(101)52(32-45-34-70-40-74-45)77-55(88)35-73-67(102)60(42(3)4)81-62(97)43(5)75-64(99)51(31-44-33-72-47-15-12-11-14-46(44)47)80-63(98)49(17-18-53(68)86)76-54(87)16-10-8-7-9-13-20-71-56(89)36-82-21-23-83(37-57(90)91)25-27-85(39-59(94)95)28-26-84(24-22-82)38-58(92)93/h11-12,14-15,33-34,40-43,48-52,60,72H,7-10,13,16-32,35-39H2,1-6H3,(H2,68,86)(H2,69,96)(H,70,74)(H,71,89)(H,73,102)(H,75,99)(H,76,87)(H,77,88)(H,78,100)(H,79,101)(H,80,98)(H,81,97)(H,90,91)(H,92,93)(H,94,95)/t43-,48-,49-,50-,51-,52-,60-/m0/s1 |
PubChem CID | 10124999 |
ChEMBL | CHEMBL3979188 |
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 |
---|---|---|---|---|---|
542250 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
542251 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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