Zhang Lab

National University of Singapore

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

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL231142
Molecular formula	C33H38F4N2O
IUPAC name	1-(cyclobutylmethyl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
Molecular weight	554.674
Hydrogen bond acceptor	6
Hydrogen bond donor	1
XlogP	8.0
Synonyms	BDBM50212129 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 Key	CDCVHCPYWPPPPI-CXHPBZKSSA-N
Inchi ID	InChI=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 CID	44425649
ChEMBL	CHEMBL231142
IUPHAR	N/A
BindingDB	50212129
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand is heavier than 500 daltons. This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
39162	C-C chemokine receptor type 2	P41597	CCR2	Homo sapiens (Human)	374
39163	C-C chemokine receptor type 2	P51683	Ccr2	Mus musculus (Mouse)	373

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