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	CHEMBL255430
Molecular formula	C31H38N4O
IUPAC name	(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-pyridin-4-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Molecular weight	482.672
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	5.7
Synonyms	(2,6-Dimethyl-phenyl)-[4'-methyl-4-(phenyl-pyridin-4-yl-amino)-[1,4']bipiperidinyl-1'-yl]-methanone BDBM50234731 SCHEMBL4387384 (2,6-dimethylphenyl)(4-methyl-4-(4-(phenyl(pyridin-4-yl)amino)piperidin-1-yl)piperidin-1-yl)methanone SFGOPQWPBVPWRW-UHFFFAOYSA-N
Inchi Key	SFGOPQWPBVPWRW-UHFFFAOYSA-N
Inchi ID	InChI=1S/C31H38N4O/c1-24-8-7-9-25(2)29(24)30(36)33-22-16-31(3,17-23-33)34-20-14-28(15-21-34)35(26-10-5-4-6-11-26)27-12-18-32-19-13-27/h4-13,18-19,28H,14-17,20-23H2,1-3H3
PubChem CID	44447731
ChEMBL	CHEMBL255430
IUPHAR	N/A
BindingDB	50234731
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
312815	C-C chemokine receptor type 5	P51681	CCR5	Homo sapiens (Human)	352
312816	C-C chemokine receptor type 5	P61814	CCR5	Macaca fascicularis (Crab-eating macaque)	352

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