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Ligand

NameCHEMBL3917426
Molecular formulaC70H112N20O21S2
IUPAC name(2S)-2-[[2-[2-[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]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 weight1633.91
Hydrogen bond acceptor25
Hydrogen bond donor19
XlogP-4.4
SynonymsN/A
Inchi KeyBGIDNMHEIBRTNX-XEVOCAJGSA-N
Inchi IDInChI=1S/C70H112N20O21S2/c1-40(2)26-50(67(104)85-48(62(72)99)16-25-112-9)86-68(105)52(28-45-30-73-38-79-45)83-57(95)32-78-70(107)61(41(3)4)89-63(100)42(5)81-66(103)51(27-44-29-76-47-13-11-10-12-46(44)47)87-65(102)49(14-15-55(71)93)82-60(98)36-111-24-22-109-20-18-75-59(97)35-110-23-21-108-19-17-74-56(94)31-77-64(101)54(37-113-39-80-43(6)92)88-69(106)53(34-91)84-58(96)33-90(7)8/h10-13,29-30,38,40-42,48-54,61,76,91H,14-28,31-37,39H2,1-9H3,(H2,71,93)(H2,72,99)(H,73,79)(H,74,94)(H,75,97)(H,77,101)(H,78,107)(H,80,92)(H,81,103)(H,82,98)(H,83,95)(H,84,96)(H,85,104)(H,86,105)(H,87,102)(H,88,106)(H,89,100)/t42-,48-,49-,50-,51-,52-,53-,54-,61-/m0/s1
PubChem CID134143380
ChEMBLCHEMBL3917426
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
548148Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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