Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL491487
Molecular formulaC22H24FN3O5
IUPAC name3-[[2-[[(1S)-2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
Molecular weight429.448
Hydrogen bond acceptor8
Hydrogen bond donor3
XlogP3.2
SynonymsSCHEMBL12087136
BDBM50248455
(S)-3-(2-(2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
Inchi KeyDDMTYZBTPDHBMN-FQEVSTJZSA-N
Inchi IDInChI=1S/C22H24FN3O5/c1-11-9-10-14(31-11)20(22(2,3)23)25-16-15(18(28)19(16)29)24-13-8-6-7-12(17(13)27)21(30)26(4)5/h6-10,20,24-25,27H,1-5H3/t20-/m0/s1
PubChem CID44565051
ChEMBLCHEMBL491487
IUPHARN/A
BindingDB50248455
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
57208C-X-C chemokine receptor type 1P25024CXCR1Homo sapiens (Human)350
57209C-X-C chemokine receptor type 2P25025CXCR2Homo sapiens (Human)360

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