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	CHEMBL339767
Molecular formula	C31H34Cl2N2O2S
IUPAC name	(3R)-3-[(1S)-1-(3,4-dichlorophenyl)-3-[4-[2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]propyl]-2-ethyl-3H-isoindol-1-one
Molecular weight	569.585
Hydrogen bond acceptor	4
Hydrogen bond donor	0
XlogP	6.1
Synonyms	171752-63-9 ZD-7944 (R)-3-((S)-1-(3,4-dichlorophenyl)-3-(4-(2-((S)-methylsulfinyl)phenyl)piperidin-1-yl)propyl)-2-ethylisoindolin-1-one ZD7944 BDBM50409575 SCHEMBL7501969 [ Show all ]
Inchi Key	JYCLPXSCZKCIMO-YEFUCVGBSA-N
Inchi ID	InChI=1S/C31H34Cl2N2O2S/c1-3-35-30(25-9-4-5-10-26(25)31(35)36)24(22-12-13-27(32)28(33)20-22)16-19-34-17-14-21(15-18-34)23-8-6-7-11-29(23)38(2)37/h4-13,20-21,24,30H,3,14-19H2,1-2H3/t24-,30+,38-/m0/s1
PubChem CID	44351946
ChEMBL	CHEMBL339767
IUPHAR	N/A
BindingDB	50409575
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
162911	Neuromedin-K receptor	P29371	TACR3	Homo sapiens (Human)	465
162909	Substance-K receptor	P21452	TACR2	Homo sapiens (Human)	398
162910	Substance-K receptor	P79218	TACR2	Oryctolagus cuniculus (Rabbit)	384
162908	Substance-P receptor	P25103	TACR1	Homo sapiens (Human)	407

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