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 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

You can:

Ligand

NameCHEMBL3355957
Molecular formulaC28H34F2N2O2S
IUPAC nameethyl 2-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]acetate
Molecular weight500.649
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP6.6
SynonymsBDBM50041202
SCHEMBL1097577
Inchi KeyMAFSPAYMPQWVRE-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H34F2N2O2S/c1-3-25-28(24-11-8-22(30)18-26(24)32(25)19-27(33)34-4-2)20-12-15-31(16-13-20)14-5-17-35-23-9-6-21(29)7-10-23/h6-11,18,20H,3-5,12-17,19H2,1-2H3
PubChem CID24937092
ChEMBLCHEMBL3355957
IUPHARN/A
BindingDB50041202
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
449587C-C chemokine receptor type 3P51677CCR3Homo sapiens (Human)355
449588Probable C-C chemokine receptor type 3P51678Ccr3Mus musculus (Mouse)359

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