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	CHEMBL58004
Molecular formula	C30H37N5O2
IUPAC name	(4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Molecular weight	499.659
Hydrogen bond acceptor	5
Hydrogen bond donor	0
XlogP	4.2
Synonyms	(4,6-dimethyl-1-oxy-pyrimidin-5-yl)-(4-diphenylamino-4''-methyl-[1,4'']bipiperidinyl-1''-yl)-methanone BDBM50143741 (4,6-dimethyl-1-oxido-pyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)-1-piperidyl]-1-piperidyl]methanone [1,4'-Bipiperidin]-4-amine, 1'-[(4,6-dimethyl-1-oxido-5-pyrimidinyl)carbonyl]-4'-methyl-N,N-diphenyl- (4,6-dimethyl-1-oxidopyrimidin-1-ium-5-yl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone AC1MHPAQ [ Show all ]
Inchi Key	AZSCGFLVNBRMKE-UHFFFAOYSA-N
Inchi ID	InChI=1S/C30H37N5O2/c1-23-28(24(2)34(37)22-31-23)29(36)32-20-16-30(3,17-21-32)33-18-14-27(15-19-33)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
PubChem CID	3008930
ChEMBL	CHEMBL58004
IUPHAR	N/A
BindingDB	50143741
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
18450	C-C chemokine receptor type 5	P51681	CCR5	Homo sapiens (Human)	352
18451	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