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Ligand

NameCHEMBL3943104
Molecular formulaC67H107N21O19S2
IUPAC name(2S)-2-[[1-[[2-[2-[2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-3-amino-1-oxopropan-2-yl]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 weight1574.84
Hydrogen bond acceptor25
Hydrogen bond donor20
XlogP-5.0
SynonymsN/A
Inchi KeyBGCJPENJMHABGE-OUFLHNGISA-N
Inchi IDInChI=1S/C67H107N21O19S2/c1-36(2)22-46(63(101)82-44(58(70)96)16-21-108-9)83-64(102)48(24-41-27-71-34-76-41)80-54(93)29-75-67(105)57(37(3)4)87-59(97)38(5)78-62(100)47(23-40-26-73-43-13-11-10-12-42(40)43)84-61(99)45(14-15-52(69)91)79-49(25-68)65(103)86-56(95)32-107-20-19-106-18-17-72-53(92)28-74-60(98)51(33-109-35-77-39(6)90)85-66(104)50(31-89)81-55(94)30-88(7)8/h10-13,26-27,34,36-38,44-51,57,73,79,89H,14-25,28-33,35,68H2,1-9H3,(H2,69,91)(H2,70,96)(H,71,76)(H,72,92)(H,74,98)(H,75,105)(H,77,90)(H,78,100)(H,80,93)(H,81,94)(H,82,101)(H,83,102)(H,84,99)(H,85,104)(H,87,97)(H,86,95,103)/t38-,44-,45-,46-,47-,48-,49?,50-,51-,57-/m0/s1
PubChem CID134145928
ChEMBLCHEMBL3943104
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
548145Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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