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Ligand

NameCID 44419669
Molecular formulaC78H107N21O18
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]butanediamide
Molecular weight1626.84
Hydrogen bond acceptor20
Hydrogen bond donor22
XlogP-2.2
SynonymsN/A
Inchi KeyBYGIEEDZRVUPEC-URDDEDKTSA-N
Inchi IDInChI=1S/C78H107N21O18/c1-5-42(4)65(76(116)89-51(22-14-28-86-78(84)85)68(108)90-52(66(83)106)31-43-16-8-6-9-17-43)98-64(105)39-88-67(107)53(32-44-18-10-7-11-19-44)91-74(114)59(40-100)97-73(113)57(36-62(81)103)95-70(110)55(34-46-38-87-50-21-13-12-20-48(46)50)93-71(111)56(35-61(80)102)94-69(109)54(33-45-24-26-47(101)27-25-45)92-72(112)58(37-63(82)104)96-75(115)60-23-15-29-99(60)77(117)49(79)30-41(2)3/h6-13,16-21,24-27,38,41-42,49,51-60,65,87,100-101H,5,14-15,22-23,28-37,39-40,79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,106)(H,88,107)(H,89,116)(H,90,108)(H,91,114)(H,92,112)(H,93,111)(H,94,109)(H,95,110)(H,96,115)(H,97,113)(H,98,105)(H4,84,85,86)/t42-,49-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,65-/m0/s1
PubChem CID44419669
ChEMBLCHEMBL439094
IUPHARN/A
BindingDB50203799
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
35758KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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