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Ligand

NameCHEMBL504008
Molecular formulaC91H148N28O30S
IUPAC name(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Molecular weight2146.41
Hydrogen bond acceptor36
Hydrogen bond donor35
XlogP-16.0
SynonymsN/A
Inchi KeyFQVLTFNVSQWOJQ-LSISIYDRSA-N
Inchi IDInChI=1S/C91H148N28O30S/c1-46(2)71(117-68(128)41-101-76(134)61(38-66(97)126)113-85(143)62(39-70(130)131)114-84(142)59(111-75(133)52(95)43-120)36-50-20-9-7-10-21-50)87(145)102-42-69(129)118-72(48(4)123)88(146)103-40-67(127)105-58(30-35-150-6)81(139)107-54(25-14-17-32-93)78(136)108-55(26-15-18-33-94)82(140)119-73(49(5)124)89(147)115-63(44-121)86(144)112-60(37-51-22-11-8-12-23-51)83(141)110-57(28-29-65(96)125)80(138)109-56(27-19-34-100-91(98)99)77(135)104-47(3)74(132)106-53(24-13-16-31-92)79(137)116-64(45-122)90(148)149/h7-12,20-23,46-49,52-64,71-73,120-124H,13-19,24-45,92-95H2,1-6H3,(H2,96,125)(H2,97,126)(H,101,134)(H,102,145)(H,103,146)(H,104,135)(H,105,127)(H,106,132)(H,107,139)(H,108,136)(H,109,138)(H,110,141)(H,111,133)(H,112,144)(H,113,143)(H,114,142)(H,115,147)(H,116,137)(H,117,128)(H,118,129)(H,119,140)(H,130,131)(H,148,149)(H4,98,99,100)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,71-,72-,73-/m0/s1
PubChem CID44580125
ChEMBLCHEMBL504008
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
85119Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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