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Ligand

NameCHEMBL3907272
Molecular formulaC67H107N23O18S2
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(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]pentanediamide
Molecular weight1586.86
Hydrogen bond acceptor23
Hydrogen bond donor22
XlogP-5.2
SynonymsN/A
Inchi KeyWTPBONCRPLPPQU-YFPYXOLZSA-N
Inchi IDInChI=1S/C67H107N23O18S2/c1-34(2)21-45(62(104)83-42(56(69)98)18-20-109-9)86-63(105)47(23-39-25-72-32-77-39)80-52(95)27-76-66(108)55(35(3)4)89-57(99)36(5)79-61(103)46(22-38-24-74-41-14-11-10-13-40(38)41)87-60(102)44(16-17-51(68)94)85-59(101)43(15-12-19-73-67(70)71)84-64(106)48(29-91)81-53(96)26-75-58(100)50(31-110-33-78-37(6)93)88-65(107)49(30-92)82-54(97)28-90(7)8/h10-11,13-14,24-25,32,34-36,42-50,55,74,91-92H,12,15-23,26-31,33H2,1-9H3,(H2,68,94)(H2,69,98)(H,72,77)(H,75,100)(H,76,108)(H,78,93)(H,79,103)(H,80,95)(H,81,96)(H,82,97)(H,83,104)(H,84,106)(H,85,101)(H,86,105)(H,87,102)(H,88,107)(H,89,99)(H4,70,71,73)/t36-,42-,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1
PubChem CID134133036
ChEMBLCHEMBL3907272
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
552605Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
552604Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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