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	CHEMBL3719296
Molecular formula	C30H33N7O4
IUPAC name	(2R)-5-(diaminomethylideneamino)-2-[5-(morpholine-4-carbonyl)-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide
Molecular weight	555.639
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	2.0
Synonyms	SCHEMBL14020539
Inchi Key	HEACHFYTODVTGR-AREMUKBSSA-N
Inchi ID	InChI=1S/C30H33N7O4/c31-27(38)26(10-5-13-34-30(32)33)37-25-12-11-21(29(39)36-14-16-40-17-15-36)19-24(25)35-28(37)20-6-4-9-23(18-20)41-22-7-2-1-3-8-22/h1-4,6-9,11-12,18-19,26H,5,10,13-17H2,(H2,31,38)(H4,32,33,34)/t26-/m1/s1
PubChem CID	89224504
ChEMBL	CHEMBL3719296
IUPHAR	N/A
BindingDB	N/A
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	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
524769	Mas-related G-protein coupled receptor member X1	Q96LB2	MRGPRX1	Homo sapiens (Human)	322
524770	Mas-related G-protein coupled receptor member X2	Q96LB1	MRGPRX2	Homo sapiens (Human)	330

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