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	CHEMBL322693
Molecular formula	C27H35FN2O2
IUPAC name	(2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid
Molecular weight	438.587
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.1
Synonyms	2-{3-[4-(4-fluorophenyl)hexahydro-1-pyridinylmethyl]-4-phenyltetrahydro-1H-1-pyrrolyl}-3-methylbutanoic acid BDBM50119330 (2R)-2-[(3S)-3alpha-[4-(4-Fluorophenyl)piperidinomethyl]-4beta-phenylpyrrolizino]-3-methylbutyric acid (R)-2-((3S,4S)-3-((4-(4-fluorophenyl)piperidin-1-yl)methyl)-4-phenylpyrrolidin-1-yl)-3-methylbutanoic acid (2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)-1-piperidyl]methyl]-4-phenyl-pyrrolidin-1-yl]-3-methyl-butanoic acid (R)-2-{(3S,4S)-3-[4-(4-Fluoro-phenyl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-methyl-butyric acid AC1L9U9B (2R)-2-[(3S,4S)-3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-3-methylbutanoic acid [ Show all ]
Inchi Key	AIEWGCAUTFKWHF-SKBVVQJISA-N
Inchi ID	InChI=1S/C27H35FN2O2/c1-19(2)26(27(31)32)30-17-23(25(18-30)22-6-4-3-5-7-22)16-29-14-12-21(13-15-29)20-8-10-24(28)11-9-20/h3-11,19,21,23,25-26H,12-18H2,1-2H3,(H,31,32)/t23-,25+,26+/m0/s1
PubChem CID	501058
ChEMBL	CHEMBL322693
IUPHAR	N/A
BindingDB	50119330
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

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
6149	C-C chemokine receptor type 5	P51681	CCR5	Homo sapiens (Human)	352

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