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Ligand

NameCHEMBL3901669
Molecular formulaC72H116N22O20S2
IUPAC name(2S)-2-[[2-[[2-[2-[2-[[(2S)-2-[[2-[[(2R)-3-(acetamidomethylsulfanyl)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]amino]-6-aminohexanoyl]amino]ethoxy]ethoxy]acetyl]amino]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 weight1673.97
Hydrogen bond acceptor25
Hydrogen bond donor21
XlogP-4.6
SynonymsN/A
Inchi KeyHGILZPUMYSVVPV-YQDKXJQMSA-N
Inchi IDInChI=1S/C72H116N22O20S2/c1-40(2)26-51(69(109)89-48(63(75)103)19-25-115-9)90-70(110)53(28-45-30-76-38-82-45)87-59(100)33-81-72(112)62(41(3)4)93-64(104)42(5)84-68(108)52(27-44-29-78-47-15-11-10-14-46(44)47)91-67(107)50(17-18-56(74)97)86-57(98)31-79-61(102)36-114-24-23-113-22-21-77-65(105)49(16-12-13-20-73)85-58(99)32-80-66(106)55(37-116-39-83-43(6)96)92-71(111)54(35-95)88-60(101)34-94(7)8/h10-11,14-15,29-30,38,40-42,48-55,62,78,95H,12-13,16-28,31-37,39,73H2,1-9H3,(H2,74,97)(H2,75,103)(H,76,82)(H,77,105)(H,79,102)(H,80,106)(H,81,112)(H,83,96)(H,84,108)(H,85,99)(H,86,98)(H,87,100)(H,88,101)(H,89,109)(H,90,110)(H,91,107)(H,92,111)(H,93,104)/t42-,48-,49-,50-,51-,52-,53-,54-,55-,62-/m0/s1
PubChem CID134135767
ChEMBLCHEMBL3901669
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
549273Gastrin-releasing peptide receptorP30550GRPRHomo sapiens (Human)384

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