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	CHEMBL3040656
Molecular formula	C82H114N20O10
IUPAC name	N'-[2-[2-aminoethyl-[2-[[5-[4-[[4-[[[(2R)-5-carbamimidamido-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butylamino]-5-oxopentanoyl]amino]ethyl]amino]ethyl]-N-[4-[[4-[[[(2R)-5-carbamimidamido-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl]methylcarbamoylamino]butyl]pentanediamide
Molecular weight	1539.94
Hydrogen bond acceptor	14
Hydrogen bond donor	19
XlogP	2.4
Synonyms	N/A
Inchi Key	IDQWZWSYCBLFKF-OQFFVEAFSA-N
Inchi ID	InChI=1S/C82H114N20O10/c83-43-52-102(53-50-90-71(105)33-17-31-69(103)88-44-13-15-46-94-81(111)98-57-61-39-35-59(36-40-61)55-96-75(107)67(29-19-48-92-79(84)85)100-77(109)73(63-21-5-1-6-22-63)64-23-7-2-8-24-64)54-51-91-72(106)34-18-32-70(104)89-45-14-16-47-95-82(112)99-58-62-41-37-60(38-42-62)56-97-76(108)68(30-20-49-93-80(86)87)101-78(110)74(65-25-9-3-10-26-65)66-27-11-4-12-28-66/h1-12,21-28,35-42,67-68,73-74H,13-20,29-34,43-58,83H2,(H,88,103)(H,89,104)(H,90,105)(H,91,106)(H,96,107)(H,97,108)(H,100,109)(H,101,110)(H4,84,85,92)(H4,86,87,93)(H2,94,98,111)(H2,95,99,112)/t67-,68-/m1/s1
PubChem CID	72205871
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50442574
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
130740	Neuropeptide Y receptor type 1	P25929	NPY1R	Homo sapiens (Human)	384
130738	Neuropeptide Y receptor type 2	P49146	NPY2R	Homo sapiens (Human)	381
130739	Neuropeptide Y receptor type 4	P50391	NPY4R	Homo sapiens (Human)	375
130737	Neuropeptide Y receptor type 5	Q15761	NPY5R	Homo sapiens (Human)	445

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