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Ligand

NameCHEMBL3903246
Molecular formulaC67H103N19O18S
IUPAC name2-[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]piperidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1494.74
Hydrogen bond acceptor24
Hydrogen bond donor16
XlogP-8.8
SynonymsSCHEMBL16301385
Inchi KeyQCDSROMYVWBLNM-DGCVPWKFSA-N
Inchi IDInChI=1S/C67H103N19O18S/c1-39(2)27-49(65(102)77-47(60(69)97)15-26-105-6)79-66(103)51(29-44-31-70-38-74-44)76-53(88)32-73-67(104)59(40(3)4)81-61(98)41(5)75-64(101)50(28-43-30-71-46-10-8-7-9-45(43)46)80-63(100)48(11-12-52(68)87)78-62(99)42-13-16-86(17-14-42)55(90)33-72-54(89)34-82-18-20-83(35-56(91)92)22-24-85(37-58(95)96)25-23-84(21-19-82)36-57(93)94/h7-10,30-31,38-42,47-51,59,71H,11-29,32-37H2,1-6H3,(H2,68,87)(H2,69,97)(H,70,74)(H,72,89)(H,73,104)(H,75,101)(H,76,88)(H,77,102)(H,78,99)(H,79,103)(H,80,100)(H,81,98)(H,91,92)(H,93,94)(H,95,96)/t41-,47-,48-,49-,50-,51-,59-/m0/s1
PubChem CID117745207
ChEMBLCHEMBL3903246
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
543377Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
543378Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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