Zhang Lab

National University of Singapore

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL3823681
Molecular formula	C140H211N39O45S
IUPAC name	(4S)-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-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)-1,5-diamino-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]-1,4-dioxobutan-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]-1,4-dioxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-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 weight	3192.52
Hydrogen bond acceptor	49
Hydrogen bond donor	46
XlogP	-11.3
Synonyms	BDBM50183900
Inchi Key	MOUCZOWNQBZTNK-ACXODTFVSA-N
Inchi ID	InChI=1S/C140H211N39O45S/c1-17-67(10)110(136(221)159-80(114(146)199)36-38-99(142)183)176-131(216)86(45-66(8)9)164-125(210)89(48-75-57-151-79-34-27-26-33-77(75)79)167-127(212)91(51-101(144)185)174-137(222)111(68(11)18-2)177-132(217)88(47-74-31-24-21-25-32-74)165-129(214)95(55-108(195)196)170-119(204)81(35-28-41-150-140(147)148)160-116(201)71(14)155-115(200)70(13)156-122(207)84(43-64(4)5)163-126(211)90(50-100(143)184)169-130(215)96(56-109(197)198)171-123(208)85(44-65(6)7)173-138(223)112(69(12)19-3)178-139(224)113(72(15)182)179-133(218)92(52-102(145)186)168-121(206)83(40-42-225-16)162-120(205)82(37-39-105(189)190)161-128(213)94(54-107(193)194)172-135(220)98(62-181)175-124(209)87(46-73-29-22-20-23-30-73)166-134(219)97(61-180)158-104(188)60-153-118(203)93(53-106(191)192)157-103(187)59-152-117(202)78(141)49-76-58-149-63-154-76/h20-27,29-34,57-58,63-72,78,80-98,110-113,151,180-182H,17-19,28,35-56,59-62,141H2,1-16H3,(H2,142,183)(H2,143,184)(H2,144,185)(H2,145,186)(H2,146,199)(H,149,154)(H,152,202)(H,153,203)(H,155,200)(H,156,207)(H,157,187)(H,158,188)(H,159,221)(H,160,201)(H,161,213)(H,162,205)(H,163,211)(H,164,210)(H,165,214)(H,166,219)(H,167,212)(H,168,206)(H,169,215)(H,170,204)(H,171,208)(H,172,220)(H,173,223)(H,174,222)(H,175,209)(H,176,216)(H,177,217)(H,178,224)(H,179,218)(H,189,190)(H,191,192)(H,193,194)(H,195,196)(H,197,198)(H4,147,148,150)/t67-,68-,69-,70-,71-,72+,78-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,110-,111-,112-,113-/m0/s1
PubChem CID	127049900
ChEMBL	CHEMBL3823681
IUPHAR	N/A
BindingDB	50183900
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This 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:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
527566	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
527565	Glucagon-like peptide 2 receptor	O95838	GLP2R	Homo sapiens (Human)	553

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