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Ligand

NameCHEMBL398849
Molecular formulaC88H151N31O30S
IUPAC name(3S)-4-[[(2S)-1-[[(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]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
Molecular weight2155.42
Hydrogen bond acceptor37
Hydrogen bond donor38
XlogP-18.4
SynonymsN/A
Inchi KeyDQSFKJKRLYYZBX-QHPAOQFDSA-N
Inchi IDInChI=1S/C88H151N31O30S/c1-43(2)67(117-64(128)38-101-72(134)57(35-62(94)126)114-75(137)53(24-17-32-100-88(97)98)110-81(143)58(36-66(130)131)112-71(133)48(92)40-120)83(145)102-39-65(129)118-68(45(4)123)84(146)103-37-63(127)105-55(27-33-150-6)78(140)107-50(21-11-14-29-90)74(136)108-51(22-12-15-30-91)79(141)119-69(46(5)124)85(147)115-59(41-121)82(144)113-56(34-47-18-8-7-9-19-47)80(142)111-54(25-26-61(93)125)77(139)109-52(23-16-31-99-87(95)96)73(135)104-44(3)70(132)106-49(20-10-13-28-89)76(138)116-60(42-122)86(148)149/h7-9,18-19,43-46,48-60,67-69,120-124H,10-17,20-42,89-92H2,1-6H3,(H2,93,125)(H2,94,126)(H,101,134)(H,102,145)(H,103,146)(H,104,135)(H,105,127)(H,106,132)(H,107,140)(H,108,136)(H,109,139)(H,110,143)(H,111,142)(H,112,133)(H,113,144)(H,114,137)(H,115,147)(H,116,138)(H,117,128)(H,118,129)(H,119,141)(H,130,131)(H,148,149)(H4,95,96,99)(H4,97,98,100)/t44-,45+,46+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,67-,68-,69-/m0/s1
PubChem CID24778074
ChEMBLCHEMBL398849
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
66578Neuropeptide S receptorQ8BZP8Npsr1Mus musculus (Mouse)371

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