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Name | CHEMBL3894747 |
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Molecular formula | C68H100N20O18S |
IUPAC name | 2-[4-[2-[[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]phenyl]hydrazinyl]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
Molecular weight | 1517.73 |
Hydrogen bond acceptor | 25 |
Hydrogen bond donor | 18 |
XlogP | -7.1 |
Synonyms | SCHEMBL16301394 |
Inchi Key | GNUPALQEGZLPIC-PHDXWTAFSA-N |
Inchi ID | InChI=1S/C68H100N20O18S/c1-39(2)27-50(66(104)78-48(61(70)99)17-26-107-6)80-67(105)52(29-45-31-71-38-75-45)77-54(90)32-74-68(106)60(40(3)4)82-62(100)41(5)76-65(103)51(28-43-30-72-47-10-8-7-9-46(43)47)81-64(102)49(15-16-53(69)89)79-63(101)42-11-13-44(14-12-42)83-84-55(91)33-73-56(92)34-85-18-20-86(35-57(93)94)22-24-88(37-59(97)98)25-23-87(21-19-85)36-58(95)96/h7-14,30-31,38-41,48-52,60,72,83H,15-29,32-37H2,1-6H3,(H2,69,89)(H2,70,99)(H,71,75)(H,73,92)(H,74,106)(H,76,103)(H,77,90)(H,78,104)(H,79,101)(H,80,105)(H,81,102)(H,82,100)(H,84,91)(H,93,94)(H,95,96)(H,97,98)/t41-,48-,49-,50-,51-,52-,60-/m0/s1 |
PubChem CID | 117745216 |
ChEMBL | CHEMBL3894747 |
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 |
---|---|---|---|---|---|
538465 | Gastrin-releasing peptide receptor | P30550 | GRPR | Homo sapiens (Human) | 384 |
538466 | Neuromedin-B receptor | P24053 | Nmbr | Rattus norvegicus (Rat) | 390 |
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