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

NameCHEMBL209531
Molecular formulaC22H23F6NO
IUPAC name1-[(1R,2R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylcyclopentyl]-N-methylmethanamine
Molecular weight431.422
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP5.5
SynonymsBDBM50190833
(+-)-trans-(3-(3,5-bis(trifluoromethyl)benzyloxy)-2-phenylcyclopentyl)-N-methylmethanamine
Inchi KeyALIXCTQWFWWYNZ-VDGAXYAQSA-N
Inchi IDInChI=1S/C22H23F6NO/c1-29-12-16-7-8-19(20(16)15-5-3-2-4-6-15)30-13-14-9-17(21(23,24)25)11-18(10-14)22(26,27)28/h2-6,9-11,16,19-20,29H,7-8,12-13H2,1H3/t16-,19-,20-/m0/s1
PubChem CID44415443
ChEMBLCHEMBL209531
IUPHARN/A
BindingDB50190833
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
8304Substance-P receptorP25103TACR1Homo sapiens (Human)407

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