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	p-Coumaroylagmatine
Molecular formula	C14H20N4O2
IUPAC name	(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
Molecular weight	276.34
Hydrogen bond acceptor	3
Hydrogen bond donor	4
XlogP	0.4
Synonyms	(E)-N-(4-guanidinobutyl)-4-hydroxycinnamamide C04498 N-(4-Guanidinobutyl)-4-hydroxycinnamide 1-(trans-4'-hydroxycinnamoylamino)-4-guanidinobutane N1-trans-p-Coumaroylagmatine (2E)-N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide AC1NQXFH N-(4-guanidinobutyl)-3-(4-hydroxyphenyl)acrylamide trans-coumaroylagmatine (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide CHEBI:32818 N-(4-guanidinobutyl)-p-hydroxycinnamamide 4-Hydroxycinnamoylagmatine CHEMBL568603 (E)-coumaroylagmatine BDBM50302541 N-(4-guanidinobutyl)-4-hydroxycinnamamide trans-p-coumaroylagmatine (E)-p-coumaroylagmatine CHEBI:86080 N-[4-(carbamimidamido)butyl]-3-(4-hydroxyphenyl)prop-2-enamide (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide 7295-86-5 coumaroylagmatine SCHEMBL20291476 [ Show all ]
Inchi Key	AKIHYQWCLCDMMI-VMPITWQZSA-N
Inchi ID	InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+
PubChem CID	5280691
ChEMBL	CHEMBL568603
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
7582	Alpha-1A adrenergic receptor	P43140	Adra1a	Rattus norvegicus (Rat)	466

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