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	SCHEMBL671511
Molecular formula	C29H38F4N4O5S
IUPAC name	N-(4-cyclohexylbutyl)-2-[(2S)-1-[[5-fluoro-2-[3-oxo-3-(trifluoromethylsulfonylamino)propyl]phenyl]methyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxamide
Molecular weight	630.7
Hydrogen bond acceptor	11
Hydrogen bond donor	2
XlogP	6.2
Synonyms	BDBM240744 US9422273, 12a CHEMBL3972583
Inchi Key	BJUUQOLZOPQZKM-VWLOTQADSA-N
Inchi ID	InChI=1S/C29H38F4N4O5S/c30-23-13-11-21(12-14-26(38)36-43(40,41)29(31,32)33)22(17-23)18-37-16-6-10-25(37)28-35-24(19-42-28)27(39)34-15-5-4-9-20-7-2-1-3-8-20/h11,13,17,19-20,25H,1-10,12,14-16,18H2,(H,34,39)(H,36,38)/t25-/m0/s1
PubChem CID	56649302
ChEMBL	CHEMBL3972583
IUPHAR	N/A
BindingDB	240744
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand has more than 10 hydrogen bond acceptor. 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
536646	Prostacyclin receptor	P43119	PTGIR	Homo sapiens (Human)	386
536644	Prostaglandin D2 receptor	Q13258	PTGDR	Homo sapiens (Human)	359
536648	Prostaglandin E2 receptor EP1 subtype	P34995	PTGER1	Homo sapiens (Human)	402
536645	Prostaglandin E2 receptor EP2 subtype	P43116	PTGER2	Homo sapiens (Human)	358
536647	Prostaglandin E2 receptor EP3 subtype	P43115	PTGER3	Homo sapiens (Human)	390
536642	Prostaglandin E2 receptor EP4 subtype	P35408	PTGER4	Homo sapiens (Human)	488
536643	Prostaglandin F2-alpha receptor	P43088	PTGFR	Homo sapiens (Human)	359
536649	Thromboxane A2 receptor	P21731	TBXA2R	Homo sapiens (Human)	343

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