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Ligand

NameCHEMBL3969439
Molecular formulaC69H108N20O20S2
IUPAC name(2S)-2-[[2-[2-[2-[[(2S)-1-[2-[[(2S)-3-(acetamidomethylsulfanyl)-2-[[(2R)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]ethoxy]ethoxy]acetyl]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 weight1601.86
Hydrogen bond acceptor24
Hydrogen bond donor19
XlogP-4.4
SynonymsN/A
Inchi KeyGWSOOTRWGQEBQB-ZGSUWYQBSA-N
Inchi IDInChI=1S/C69H108N20O20S2/c1-37(2)22-48(65(103)83-46(60(71)98)16-21-110-9)84-66(104)50(24-42-27-72-35-77-42)81-55(94)28-75-69(107)59(38(3)4)87-61(99)39(5)79-64(102)49(23-41-26-74-45-13-11-10-12-44(41)45)85-63(101)47(14-15-54(70)93)80-57(96)33-109-20-19-108-18-17-73-68(106)53-25-43(92)30-89(53)58(97)29-76-62(100)52(34-111-36-78-40(6)91)86-67(105)51(32-90)82-56(95)31-88(7)8/h10-13,26-27,35,37-39,43,46-53,59,74,90,92H,14-25,28-34,36H2,1-9H3,(H2,70,93)(H2,71,98)(H,72,77)(H,73,106)(H,75,107)(H,76,100)(H,78,91)(H,79,102)(H,80,96)(H,81,94)(H,82,95)(H,83,103)(H,84,104)(H,85,101)(H,86,105)(H,87,99)/t39-,43?,46-,47-,48-,49-,50-,51+,52+,53-,59-/m0/s1
PubChem CID134153191
ChEMBLCHEMBL3969439
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
549188Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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