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Ligand

NameCHEMBL3953912
Molecular formulaC68H99N19O18S
IUPAC name2-[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 weight1502.71
Hydrogen bond acceptor24
Hydrogen bond donor17
XlogP-8.0
SynonymsSCHEMBL16301381
Inchi KeyZVMSLMMANXVBQM-PHDXWTAFSA-N
Inchi IDInChI=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 CID117745205
ChEMBLCHEMBL3953912
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
547810Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
547811Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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