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Ligand

NameSCHEMBL1252671
Molecular formulaC69H101N19O18S
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]-N-methylanilino]-2-oxoethyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular weight1516.74
Hydrogen bond acceptor24
Hydrogen bond donor16
XlogP-7.8
SynonymsCHEMBL3904706
Inchi KeyHWXMHPRNDPLCQO-RHYSEJEISA-N
Inchi IDInChI=1S/C69H101N19O18S/c1-40(2)28-51(67(104)79-49(62(71)99)18-27-107-7)81-68(105)53(30-45-32-72-39-76-45)78-55(90)33-75-69(106)61(41(3)4)83-63(100)42(5)77-66(103)52(29-44-31-73-48-11-9-8-10-47(44)48)82-65(102)50(16-17-54(70)89)80-64(101)43-12-14-46(15-13-43)84(6)57(92)34-74-56(91)35-85-19-21-86(36-58(93)94)23-25-88(38-60(97)98)26-24-87(22-20-85)37-59(95)96/h8-15,31-32,39-42,49-53,61,73H,16-30,33-38H2,1-7H3,(H2,70,89)(H2,71,99)(H,72,76)(H,74,91)(H,75,106)(H,77,103)(H,78,90)(H,79,104)(H,80,101)(H,81,105)(H,82,102)(H,83,100)(H,93,94)(H,95,96)(H,97,98)/t42-,49-,50-,51-,52-,53-,61-/m0/s1
PubChem CID87217854
ChEMBLCHEMBL3904706
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
539143Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
539144Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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