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Name | CHEMBL3953912 |
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Molecular formula | C68H99N19O18S |
IUPAC name | 2-[4-[2-[4-[[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-oxoethyl]carbamoyl]anilino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1502.71 |
Hydrogen bond acceptor | 24 |
Hydrogen bond donor | 17 |
XlogP | -8.0 |
Synonyms | SCHEMBL16301381 |
Inchi Key | ZVMSLMMANXVBQM-PHDXWTAFSA-N |
Inchi ID | InChI=1S/C68H99N19O18S/c1-39(2)27-50(66(103)80-48(61(70)98)17-26-106-6)81-67(104)52(29-45-31-71-38-75-45)79-55(90)33-74-68(105)60(40(3)4)83-62(99)41(5)76-65(102)51(28-43-30-72-47-10-8-7-9-46(43)47)82-64(101)49(15-16-53(69)88)78-54(89)32-73-63(100)42-11-13-44(14-12-42)77-56(91)34-84-18-20-85(35-57(92)93)22-24-87(37-59(96)97)25-23-86(21-19-84)36-58(94)95/h7-14,30-31,38-41,48-52,60,72H,15-29,32-37H2,1-6H3,(H2,69,88)(H2,70,98)(H,71,75)(H,73,100)(H,74,105)(H,76,102)(H,77,91)(H,78,89)(H,79,90)(H,80,103)(H,81,104)(H,82,101)(H,83,99)(H,92,93)(H,94,95)(H,96,97)/t41-,48-,49-,50-,51-,52-,60-/m0/s1 |
PubChem CID | 117745205 |
ChEMBL | CHEMBL3953912 |
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 |
---|---|---|---|---|---|
547810 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
547811 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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