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

NameCHEMBL3891997
Molecular formulaC26H31F3N2O3
IUPAC name(3S,4S)-1-(2,6-dimethylphenyl)-3-ethyl-4-methyl-5-oxo-N-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
Molecular weight476.54
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP5.5
SynonymsSCHEMBL12706899
Inchi KeyBHJROALXPGZCRF-IQGLISFBSA-N
Inchi IDInChI=1S/C26H31F3N2O3/c1-7-25(14-31(23(32)18(25)6)22-16(4)9-8-10-17(22)5)24(33)30-20-11-19(26(27,28)29)12-21(13-20)34-15(2)3/h8-13,15,18H,7,14H2,1-6H3,(H,30,33)/t18-,25-/m1/s1
PubChem CID51033797
ChEMBLCHEMBL3891997
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536590Chemokine-like receptor 1Q99788CMKLR1Homo sapiens (Human)373

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417