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Ligand

NameCID 44419665
Molecular formulaC69H106N24O18
IUPAC name(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-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 weight1559.76
Hydrogen bond acceptor21
Hydrogen bond donor25
XlogP-6.5
SynonymsN/A
Inchi KeyIAKGLILDXYGGRU-UKYSFRFLSA-N
Inchi IDInChI=1S/C69H106N24O18/c1-33(2)23-40(70)67(111)93-22-10-15-51(93)66(110)91-49(29-54(73)98)63(107)87-45(25-36-16-18-38(95)19-17-36)60(104)89-47(27-52(71)96)62(106)88-46(26-37-30-81-41-12-7-6-11-39(37)41)61(105)90-48(28-53(72)97)64(108)92-50(32-94)65(109)83-35(5)57(101)82-31-55(99)84-44(24-34(3)4)59(103)86-43(14-9-21-80-69(77)78)58(102)85-42(56(74)100)13-8-20-79-68(75)76/h6-7,11-12,16-19,30,33-35,40,42-51,81,94-95H,8-10,13-15,20-29,31-32,70H2,1-5H3,(H2,71,96)(H2,72,97)(H2,73,98)(H2,74,100)(H,82,101)(H,83,109)(H,84,99)(H,85,102)(H,86,103)(H,87,107)(H,88,106)(H,89,104)(H,90,105)(H,91,110)(H,92,108)(H4,75,76,79)(H4,77,78,80)/t35-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
PubChem CID44419665
ChEMBLCHEMBL221141
IUPHARN/A
BindingDB50203808
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
128470KiSS-1 receptorQ969F8KISS1RHomo sapiens (Human)398

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