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Name | CHEMBL3891981 |
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Molecular formula | C68H99N19O19S |
IUPAC name | 2-[4-[2-[[2-[4-[[(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]carbamoyl]-2-hydroxyanilino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1518.71 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 18 |
XlogP | -8.3 |
Synonyms | N/A |
Inchi Key | DFQKQDPZGVXBEO-WJZUHFNKSA-N |
Inchi ID | InChI=1S/C68H99N19O19S/c1-38(2)25-49(66(104)79-47(61(70)99)15-24-107-6)81-67(105)51(28-43-30-71-37-75-43)78-55(91)32-74-68(106)60(39(3)4)83-62(100)40(5)76-65(103)50(26-42-29-72-45-10-8-7-9-44(42)45)82-64(102)48(13-14-53(69)89)80-63(101)41-11-12-46(52(88)27-41)77-54(90)31-73-56(92)33-84-16-18-85(34-57(93)94)20-22-87(36-59(97)98)23-21-86(19-17-84)35-58(95)96/h7-12,27,29-30,37-40,47-51,60,72,88H,13-26,28,31-36H2,1-6H3,(H2,69,89)(H2,70,99)(H,71,75)(H,73,92)(H,74,106)(H,76,103)(H,77,90)(H,78,91)(H,79,104)(H,80,101)(H,81,105)(H,82,102)(H,83,100)(H,93,94)(H,95,96)(H,97,98)/t40-,47-,48-,49-,50-,51-,60-/m0/s1 |
PubChem CID | 134137019 |
ChEMBL | CHEMBL3891981 |
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 |
---|---|---|---|---|---|
548586 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
548587 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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