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Ligand

NameBDBM85204
Molecular formulaC84H115N21O19
IUPAC name(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
Molecular weight1722.97
Hydrogen bond acceptor21
Hydrogen bond donor22
XlogP-0.9
SynonymsGal-(1-15)-ol,[d-Thr6,d-Trp8,9]
Inchi KeyHQNBXAAQODTCQJ-BLYXYECMSA-N
Inchi IDInChI=1S/C84H115N21O19/c1-41(2)26-58(73(112)91-39-69(110)105-25-17-24-66(105)81(120)101-64(32-51-38-87-40-92-51)74(113)94-45(8)84(123)124)97-75(114)59(27-42(3)4)98-78(117)63(31-50-37-90-57-23-16-13-20-54(50)57)99-77(116)62(30-49-36-89-56-22-15-12-19-53(49)56)96-72(111)44(7)93-82(121)70(46(9)106)103-80(119)65(33-67(86)108)100-76(115)60(28-43(5)6)102-83(122)71(47(10)107)104-79(118)61(95-68(109)34-85)29-48-35-88-55-21-14-11-18-52(48)55/h11-16,18-23,35-38,40-47,58-66,70-71,88-90,106-107H,17,24-34,39,85H2,1-10H3,(H2,86,108)(H,87,92)(H,91,112)(H,93,121)(H,94,113)(H,95,109)(H,96,111)(H,97,114)(H,98,117)(H,99,116)(H,100,115)(H,101,120)(H,102,122)(H,103,119)(H,104,118)(H,123,124)/t44-,45-,46?,47+,58-,59-,60-,61-,62+,63+,64-,65-,66-,70+,71-/m0/s1
PubChem CID91898933
ChEMBLN/A
IUPHARN/A
BindingDB85204
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
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GLASS IDNameUniProtGeneSpeciesLength
121536Galanin receptor type 3O88626Galr3Rattus norvegicus (Rat)370

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