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	CHEMBL33586
Molecular formula	C35H43N2O2+
IUPAC name	N-[1-benzyl-1-(cyclooctylmethyl)piperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide
Molecular weight	523.741
Hydrogen bond acceptor	2
Hydrogen bond donor	1
XlogP	8.0
Synonyms	CHEMBL1178588 BDBM50098639 1-Benzyl-1-cyclooctylmethyl-4-[(9H-xanthene-9-carbonyl)-amino]-piperidinium; bromide
Inchi Key	NNLGZGRXOYTAHH-UHFFFAOYSA-O
Inchi ID	InChI=1S/C35H42N2O2/c38-35(34-30-17-9-11-19-32(30)39-33-20-12-10-18-31(33)34)36-29-21-23-37(24-22-29,26-28-15-7-4-8-16-28)25-27-13-5-2-1-3-6-14-27/h4,7-12,15-20,27,29,34H,1-3,5-6,13-14,21-26H2/p+1
PubChem CID	10628025
ChEMBL	N/A
IUPHAR	N/A
BindingDB	50098639
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
227783	C-C chemokine receptor type 1	P32246	CCR1	Homo sapiens (Human)	355
461204	C-C chemokine receptor type 1	P51675	Ccr1	Mus musculus (Mouse)	355

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