Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL3824227
Molecular formula	C135H203N37O43S
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-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	3064.39
Hydrogen bond acceptor	47
Hydrogen bond donor	44
XlogP	-9.9
Synonyms	BDBM50183901
Inchi Key	SWPUQXXSBVZZRO-WJQKXKDUSA-N
Inchi ID	InChI=1S/C135H203N37O43S/c1-17-65(10)106(110(140)191)169-127(208)83(43-64(8)9)157-121(202)86(46-73-55-145-77-34-27-26-33-75(73)77)160-123(204)88(49-97(138)177)167-132(213)107(66(11)18-2)170-128(209)85(45-72-31-24-21-25-32-72)158-125(206)92(53-104(187)188)163-115(196)78(35-28-39-144-135(141)142)153-112(193)69(14)149-111(192)68(13)150-118(199)81(41-62(4)5)156-122(203)87(48-96(137)176)162-126(207)93(54-105(189)190)164-119(200)82(42-63(6)7)166-133(214)108(67(12)19-3)171-134(215)109(70(15)175)172-129(210)89(50-98(139)178)161-117(198)80(38-40-216-16)155-116(197)79(36-37-101(181)182)154-124(205)91(52-103(185)186)165-131(212)95(60-174)168-120(201)84(44-71-29-22-20-23-30-71)159-130(211)94(59-173)152-100(180)58-147-114(195)90(51-102(183)184)151-99(179)57-146-113(194)76(136)47-74-56-143-61-148-74/h20-27,29-34,55-56,61-70,76,78-95,106-109,145,173-175H,17-19,28,35-54,57-60,136H2,1-16H3,(H2,137,176)(H2,138,177)(H2,139,178)(H2,140,191)(H,143,148)(H,146,194)(H,147,195)(H,149,192)(H,150,199)(H,151,179)(H,152,180)(H,153,193)(H,154,205)(H,155,197)(H,156,203)(H,157,202)(H,158,206)(H,159,211)(H,160,204)(H,161,198)(H,162,207)(H,163,196)(H,164,200)(H,165,212)(H,166,214)(H,167,213)(H,168,201)(H,169,208)(H,170,209)(H,171,215)(H,172,210)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H4,141,142,144)/t65-,66-,67-,68-,69-,70+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,106-,107-,108-,109-/m0/s1
PubChem CID	127052022
ChEMBL	CHEMBL3824227
IUPHAR	N/A
BindingDB	50183901
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
530693	Glucagon-like peptide 1 receptor	P43220	GLP1R	Homo sapiens (Human)	463
530694	Glucagon-like peptide 2 receptor	O95838	GLP2R	Homo sapiens (Human)	553

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218