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	CHEMBL124583
Molecular formula	C26H27F2N3O
IUPAC name	1-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-(2,5-difluorophenyl)urea
Molecular weight	435.519
Hydrogen bond acceptor	4
Hydrogen bond donor	2
XlogP	5.2
Synonyms	BDBM50117472 SCHEMBL6216421 1-[2-(4-Benzyl-piperidin-1-ylmethyl)-phenyl]-3-(2,5-difluoro-phenyl)-urea
Inchi Key	BGGVTZNDSREPFI-UHFFFAOYSA-N
Inchi ID	InChI=1S/C26H27F2N3O/c27-22-10-11-23(28)25(17-22)30-26(32)29-24-9-5-4-8-21(24)18-31-14-12-20(13-15-31)16-19-6-2-1-3-7-19/h1-11,17,20H,12-16,18H2,(H2,29,30,32)
PubChem CID	10928228
ChEMBL	CHEMBL124583
IUPHAR	N/A
BindingDB	50117472
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has a partition coefficient log P greater than 5.

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
22991	C-C chemokine receptor type 1	P32246	CCR1	Homo sapiens (Human)	355
22990	C-C chemokine receptor type 3	P51677	CCR3	Homo sapiens (Human)	355

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