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

NameCHEMBL231142
Molecular formulaC33H38F4N2O
IUPAC name1-(cyclobutylmethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
Molecular weight554.674
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP8.0
SynonymsBDBM50212129
1-(cyclobutylmethyl)-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-[(1S,5''R)-5''-methylspiro[indene-1,4''-piperidine]-1''-yl]cyclopentane-1-carboxamide
Inchi KeyCDCVHCPYWPPPPI-CXHPBZKSSA-N
Inchi IDInChI=1S/C33H38F4N2O/c1-22-21-39(14-13-32(22)12-9-25-7-2-3-8-29(25)32)28-10-11-31(19-28,18-23-5-4-6-23)30(40)38-20-24-15-26(33(35,36)37)17-27(34)16-24/h2-3,7-9,12,15-17,22-23,28H,4-6,10-11,13-14,18-21H2,1H3,(H,38,40)/t22-,28?,31?,32+/m0/s1
PubChem CID44425649
ChEMBLCHEMBL231142
IUPHARN/A
BindingDB50212129
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
39162C-C chemokine receptor type 2P41597CCR2Homo sapiens (Human)374
39163C-C chemokine receptor type 2P51683Ccr2Mus musculus (Mouse)373

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