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

NameCHEMBL3918834
Molecular formulaC28H33F6N3O2
IUPAC name(3R,4S)-N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-4-methyl-3-[[methyl(2-methylpropyl)amino]methyl]-5-oxopyrrolidine-3-carboxamide
Molecular weight557.581
Hydrogen bond acceptor9
Hydrogen bond donor1
XlogP6.1
SynonymsN/A
Inchi KeyJIMBXNVWVHOORE-NIYFSFCBSA-N
Inchi IDInChI=1S/C28H33F6N3O2/c1-16(2)13-36(6)14-26(15-37(24(38)19(26)5)23-17(3)8-7-9-18(23)4)25(39)35-22-11-20(27(29,30)31)10-21(12-22)28(32,33)34/h7-12,16,19H,13-15H2,1-6H3,(H,35,39)/t19-,26-/m1/s1
PubChem CID134139127
ChEMBLCHEMBL3918834
IUPHARN/A
BindingDBN/A
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
549822Chemokine-like receptor 1Q99788CMKLR1Homo sapiens (Human)373

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