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	CHEMBL487909
Molecular formula	C32H34N6O2
IUPAC name	1-(1-benzylbenzimidazole-2-carbonyl)-N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methylpiperidine-4-carboxamide
Molecular weight	534.664
Hydrogen bond acceptor	4
Hydrogen bond donor	1
XlogP	3.2
Synonyms	BDBM50264497 1-(1-Benzyl-1H-benzoimidazole-2-carbonyl)-piperidine-4-carboxylic acid [4-(4,5-dihydro-1H-imidazol-2-yl)-benzyl]-methyl-amide
Inchi Key	WWWSJUJRVKJWBV-UHFFFAOYSA-N
Inchi ID	InChI=1S/C32H34N6O2/c1-36(21-24-11-13-25(14-12-24)29-33-17-18-34-29)31(39)26-15-19-37(20-16-26)32(40)30-35-27-9-5-6-10-28(27)38(30)22-23-7-3-2-4-8-23/h2-14,26H,15-22H2,1H3,(H,33,34)
PubChem CID	44579890
ChEMBL	CHEMBL487909
IUPHAR	N/A
BindingDB	50264497
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
384325	B1 bradykinin receptor	Q3BCU0	BDKRB1	Macaca fascicularis (Crab-eating macaque)	352

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