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

NameCHEMBL3822928
Molecular formulaC186H289N45O58
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)-6-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[3-[2-[2-[3-[[2-(2-amino-2-oxoethoxy)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-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 weight4083.61
Hydrogen bond acceptor62
Hydrogen bond donor55
XlogP-10.3
SynonymsBDBM50183894
Inchi KeyCFNUHJGBPJBOFW-WCZMIMLLSA-N
Inchi IDInChI=1S/C186H289N45O58/c1-23-28-52-115(207-162(262)119(57-59-142(243)244)208-171(271)131(82-145(249)250)220-178(278)135(90-233)224-168(268)124(74-107-45-32-29-33-46-107)216-177(277)134(89-232)205-140(241)88-200-159(259)129(80-143(245)246)204-139(240)87-199-157(257)113(188)78-111-86-194-93-201-111)160(260)214-126(76-109-49-36-31-37-50-109)176(276)230-154(106(22)236)185(285)228-150(100(16)26-4)181(281)221-122(72-96(10)11)167(267)219-133(84-147(253)254)172(272)212-121(71-95(8)9)166(266)211-120(70-94(6)7)165(265)203-102(18)155(255)202-103(19)156(256)206-117(55-42-61-197-186(192)193)161(261)218-132(83-146(251)252)173(273)215-125(75-108-47-34-30-35-48-108)175(275)227-149(99(15)25-3)180(280)222-128(79-137(190)238)170(270)217-127(77-110-85-198-114-53-39-38-51-112(110)114)169(269)213-123(73-97(12)13)174(274)226-148(98(14)24-2)179(279)210-118(56-58-136(189)237)164(264)229-152(104(20)234)183(283)209-116(54-40-41-60-187)163(263)225-151(101(17)27-5)182(282)231-153(105(21)235)184(284)223-130(81-144(247)248)158(258)196-63-44-65-287-67-69-288-68-66-286-64-43-62-195-141(242)92-289-91-138(191)239/h29-39,45-51,53,85-86,93-106,113,115-135,148-154,198,232-236H,23-28,40-44,52,54-84,87-92,187-188H2,1-22H3,(H2,189,237)(H2,190,238)(H2,191,239)(H,194,201)(H,195,242)(H,196,258)(H,199,257)(H,200,259)(H,202,255)(H,203,265)(H,204,240)(H,205,241)(H,206,256)(H,207,262)(H,208,271)(H,209,283)(H,210,279)(H,211,266)(H,212,272)(H,213,269)(H,214,260)(H,215,273)(H,216,277)(H,217,270)(H,218,261)(H,219,267)(H,220,278)(H,221,281)(H,222,280)(H,223,284)(H,224,268)(H,225,263)(H,226,274)(H,227,275)(H,228,285)(H,229,264)(H,230,276)(H,231,282)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H4,192,193,197)/t98-,99-,100-,101-,102-,103-,104+,105+,106+,113-,115?,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126+,127-,128-,129-,130-,131-,132-,133-,134-,135-,148-,149-,150-,151-,152-,153-,154-/m0/s1
PubChem CID127050829
ChEMBLCHEMBL3822928
IUPHARN/A
BindingDB50183894
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
522751Glucagon-like peptide 1 receptorP43220GLP1RHomo sapiens (Human)463
522752Glucagon-like peptide 2 receptorO95838GLP2RHomo sapiens (Human)553

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