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	CHEMBL3716029
Molecular formula	C38H42N8O3
IUPAC name	(2S)-5-(diaminomethylideneamino)-2-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide
Molecular weight	658.807
Hydrogen bond acceptor	6
Hydrogen bond donor	3
XlogP	4.7
Synonyms	SCHEMBL14020513
Inchi Key	UQVCYLRXNFFGEG-BFZOCEIISA-N
Inchi ID	InChI=1S/C38H42N8O3/c1-25-9-6-11-29(21-25)45-20-19-44(24-26(45)2)37(48)28-16-17-33-32(23-28)43-36(46(33)34(35(39)47)15-8-18-42-38(40)41)27-10-7-14-31(22-27)49-30-12-4-3-5-13-30/h3-7,9-14,16-17,21-23,26,34H,8,15,18-20,24H2,1-2H3,(H2,39,47)(H4,40,41,42)/t26?,34-/m0/s1
PubChem CID	59819658
ChEMBL	CHEMBL3716029
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
531139	Mas-related G-protein coupled receptor member X1	Q96LB2	MRGPRX1	Homo sapiens (Human)	322
531140	Mas-related G-protein coupled receptor member X2	Q4QXU5	MRGPRX2	Macaca mulatta (Rhesus macaque)	329
531141	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