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Ligand

NameSCHEMBL1251596
Molecular formulaC68H100N18O18S
IUPAC name2-[4-[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-methoxyphenyl]methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1489.72
Hydrogen bond acceptor24
Hydrogen bond donor16
XlogP-7.4
SynonymsCHEMBL3960359
Inchi KeyUDJXIMQPAQTYBR-PHDXWTAFSA-N
Inchi IDInChI=1S/C68H100N18O18S/c1-39(2)26-50(66(101)78-48(61(70)96)16-25-105-7)80-67(102)52(29-45-32-71-38-75-45)77-55(88)33-74-68(103)60(40(3)4)82-62(97)41(5)76-65(100)51(27-44-31-72-47-11-9-8-10-46(44)47)81-64(99)49(14-15-54(69)87)79-63(98)42-12-13-43(53(28-42)104-6)30-73-56(89)34-83-17-19-84(35-57(90)91)21-23-86(37-59(94)95)24-22-85(20-18-83)36-58(92)93/h8-13,28,31-32,38-41,48-52,60,72H,14-27,29-30,33-37H2,1-7H3,(H2,69,87)(H2,70,96)(H,71,75)(H,73,89)(H,74,103)(H,76,100)(H,77,88)(H,78,101)(H,79,98)(H,80,102)(H,81,99)(H,82,97)(H,90,91)(H,92,93)(H,94,95)/t41-,48-,49-,50-,51-,52-,60-/m0/s1
PubChem CID87217693
ChEMBLCHEMBL3960359
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
545000Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
545001Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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