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Ligand

NameCHEMBL3924852
Molecular formulaC70H113N21O19S2
IUPAC name(2S)-2-[[(2S)-2-[[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]-6-aminohexanoyl]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 weight1616.92
Hydrogen bond acceptor24
Hydrogen bond donor20
XlogP-3.9
SynonymsN/A
Inchi KeyDQIGKXAEKHOENH-REYGQSSMSA-N
Inchi IDInChI=1S/C70H113N21O19S2/c1-39(2)26-50(67(105)85-47(61(73)99)19-25-111-9)87-68(106)52(28-44-30-74-37-79-44)83-57(96)32-78-70(108)60(40(3)4)90-62(100)41(5)81-66(104)51(27-43-29-76-46-15-11-10-14-45(43)46)88-65(103)49(17-18-55(72)94)86-64(102)48(16-12-13-20-71)82-59(98)35-110-24-23-109-22-21-75-56(95)31-77-63(101)54(36-112-38-80-42(6)93)89-69(107)53(34-92)84-58(97)33-91(7)8/h10-11,14-15,29-30,37,39-41,47-54,60,76,92H,12-13,16-28,31-36,38,71H2,1-9H3,(H2,72,94)(H2,73,99)(H,74,79)(H,75,95)(H,77,101)(H,78,108)(H,80,93)(H,81,104)(H,82,98)(H,83,96)(H,84,97)(H,85,105)(H,86,102)(H,87,106)(H,88,103)(H,89,107)(H,90,100)/t41-,47-,48-,49-,50-,51-,52-,53-,54-,60-/m0/s1
PubChem CID134141274
ChEMBLCHEMBL3924852
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
548674Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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