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

You can:

Ligand

NameCHEMBL3355949
Molecular formulaC25H29FN2O2S
IUPAC name2-ethyl-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]-1H-indole-6-carboxylic acid
Molecular weight440.577
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.4
SynonymsBDBM50041189
Inchi KeyYMDBLLFLWGQRTQ-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H29FN2O2S/c1-2-22-24(21-9-4-18(25(29)30)16-23(21)27-22)17-10-13-28(14-11-17)12-3-15-31-20-7-5-19(26)6-8-20/h4-9,16-17,27H,2-3,10-15H2,1H3,(H,29,30)
PubChem CID118721199
ChEMBLCHEMBL3355949
IUPHARN/A
BindingDB50041189
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
458103C-C chemokine receptor type 3O54814Ccr3Rattus norvegicus (Rat)359
458104C-C chemokine receptor type 3P51677CCR3Homo sapiens (Human)355

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