Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL3822888
Molecular formulaC158H240N40O46
IUPAC name(4S)-5-[[1-[[(2R)-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
Molecular weight3435.89
Hydrogen bond acceptor50
Hydrogen bond donor48
XlogP-8.2
SynonymsBDBM50183648
Inchi KeyALYBBDJOOOGVPU-ZMEHXQAQSA-N
Inchi IDInChI=1S/C158H240N40O46/c1-20-24-46-97(178-137(224)100(51-53-120(207)208)179-145(232)111(67-122(211)212)190-152(239)115(75-200)193-142(229)105(60-88-39-28-25-29-40-88)186-151(238)114(74-199)175-119(206)73-170-134(221)110(66-121(209)210)174-118(205)72-169-133(220)94(160)64-92-71-166-76-171-92)135(222)184-107(62-90-43-32-27-33-44-90)150(237)198-129(87(19)202)157(244)196-127(83(15)23-4)155(242)191-103(58-79(9)10)141(228)189-113(69-124(215)216)146(233)182-102(57-78(7)8)140(227)181-101(56-77(5)6)139(226)173-84(16)131(218)172-85(17)132(219)177-98(49-38-55-167-158(164)165)136(223)188-112(68-123(213)214)147(234)185-106(61-89-41-30-26-31-42-89)149(236)195-126(82(14)22-3)154(241)192-109(65-117(162)204)144(231)187-108(63-91-70-168-95-47-35-34-45-93(91)95)143(230)183-104(59-80(11)12)148(235)194-125(81(13)21-2)153(240)180-99(50-52-116(161)203)138(225)197-128(86(18)201)156(243)176-96(130(163)217)48-36-37-54-159/h25-35,39-45,47,70-71,76-87,94,96-115,125-129,168,199-202H,20-24,36-38,46,48-69,72-75,159-160H2,1-19H3,(H2,161,203)(H2,162,204)(H2,163,217)(H,166,171)(H,169,220)(H,170,221)(H,172,218)(H,173,226)(H,174,205)(H,175,206)(H,176,243)(H,177,219)(H,178,224)(H,179,232)(H,180,240)(H,181,227)(H,182,233)(H,183,230)(H,184,222)(H,185,234)(H,186,238)(H,187,231)(H,188,223)(H,189,228)(H,190,239)(H,191,242)(H,192,241)(H,193,229)(H,194,235)(H,195,236)(H,196,244)(H,197,225)(H,198,237)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H4,164,165,167)/t81-,82-,83-,84-,85-,86+,87+,94-,96-,97?,98-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,125-,126-,127-,128-,129-/m0/s1
PubChem CID127049246
ChEMBLCHEMBL3822888
IUPHARN/A
BindingDB50183648
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

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
521707Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
521706Glucagon-like peptide 2 receptorO95838GLP2RHomo sapiens (Human)553

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417