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Ligand

NameCHEMBL3944228
Molecular formulaC69H109N21O19S2
IUPAC name(4S)-4-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]-5-[[(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]-5-oxopentanoic acid
Molecular weight1600.88
Hydrogen bond acceptor24
Hydrogen bond donor21
XlogP-6.0
SynonymsN/A
Inchi KeyITAVREAGRCNVNH-DJFOQIABSA-N
Inchi IDInChI=1S/C69H109N21O19S2/c1-36(2)24-48(66(106)83-44(59(72)99)21-23-110-9)86-67(107)50(26-41-28-73-34-77-41)81-55(95)30-76-69(109)58(37(3)4)89-60(100)38(5)79-65(105)49(25-40-27-74-43-15-11-10-14-42(40)43)87-64(104)46(17-19-53(71)93)84-63(103)47(18-20-57(97)98)85-62(102)45(16-12-13-22-70)80-54(94)29-75-61(101)52(33-111-35-78-39(6)92)88-68(108)51(32-91)82-56(96)31-90(7)8/h10-11,14-15,27-28,34,36-38,44-52,58,74,91H,12-13,16-26,29-33,35,70H2,1-9H3,(H2,71,93)(H2,72,99)(H,73,77)(H,75,101)(H,76,109)(H,78,92)(H,79,105)(H,80,94)(H,81,95)(H,82,96)(H,83,106)(H,84,103)(H,85,102)(H,86,107)(H,87,104)(H,88,108)(H,89,100)(H,97,98)/t38-,44-,45-,46-,47-,48-,49-,50-,51-,52-,58-/m0/s1
PubChem CID134146430
ChEMBLCHEMBL3944228
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
549676Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384
549677Neuromedin-B receptorP24053NmbrRattus norvegicus (Rat)390

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