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

NameCHEMBL428104
Molecular formulaC30H42FN5O2
IUPAC name(2R)-3-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
Molecular weight523.697
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP3.4
Synonyms(R)-2-[(3S)-3alpha-[4-[Propyl(2-pyrimidinyl)amino]piperidinomethyl]-4beta-(3-fluorophenyl)pyrrolizino]-3-cyclobutylpropionic acid
(R)-3-cyclobutyl-2-((3S,4S)-3-(3-fluorophenyl)-4-((4-(propyl(pyrimidin-2-yl)amino)piperidin-1-yl)methyl)pyrrolidin-1-yl)propanoic acid
BDBM50123136
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(propyl-pyrimidin-2-yl-amino)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
Inchi KeyATYIPORMNOLRNY-HNPKZYAISA-N
Inchi IDInChI=1S/C30H42FN5O2/c1-2-14-36(30-32-12-5-13-33-30)26-10-15-34(16-11-26)19-24-20-35(28(29(37)38)17-22-6-3-7-22)21-27(24)23-8-4-9-25(31)18-23/h4-5,8-9,12-13,18,22,24,26-28H,2-3,6-7,10-11,14-17,19-21H2,1H3,(H,37,38)/t24-,27+,28+/m0/s1
PubChem CID9914742
ChEMBLCHEMBL428104
IUPHARN/A
BindingDB50123136
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
14415C-C chemokine receptor type 5P51681CCR5Homo sapiens (Human)352

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