Zhang Lab

University of Michigan

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 ●DMFold ●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	CHEMBL118544
Molecular formula	C36H45N3O6S
IUPAC name	(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Molecular weight	647.831
Hydrogen bond acceptor	7
Hydrogen bond donor	0
XlogP	7.2
Synonyms	Allyl-[1-(5-benzenesulfonyl-3,5-dimethyl-3-phenyl-hexyl)-piperidin-4-yl]-carbamic acid, 4-nitro-benzyl ester (4-nitrophenyl)methyl N-allyl-N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenyl-hexyl]-4-piperidyl]carbamate AC1LA89C BDBM50148681 (4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate Allyl-[1-(5-benzenesulfonyl-3,5-dimethyl-3-phenyl-hexyl)-piperidin-4-yl]-carbamic acid 4-nitro-benzyl ester [ Show all ]
Inchi Key	AMVRDBMMKMRVFU-UHFFFAOYSA-N
Inchi ID	InChI=1S/C36H45N3O6S/c1-5-23-38(34(40)45-27-29-16-18-32(19-17-29)39(41)42)31-20-24-37(25-21-31)26-22-36(4,30-12-8-6-9-13-30)28-35(2,3)46(43,44)33-14-10-7-11-15-33/h5-19,31H,1,20-28H2,2-4H3
PubChem CID	483356
ChEMBL	CHEMBL118544
IUPHAR	N/A
BindingDB	50148681
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. 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
9299	C-C chemokine receptor type 5	P51681	CCR5	Homo sapiens (Human)	352

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218