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

NameCHEMBL144731
Molecular formulaC35H37F2N3O4
IUPAC namemethyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
Molecular weight601.695
Hydrogen bond acceptor8
Hydrogen bond donor0
XlogP4.8
Synonyms6-(3,4-Difluoro-phenyl)-1-[3-(4-methoxycarbonyl-4-phenyl-piperidin-1-ylmethyl)-benzyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
1-[3-[[4-(Methoxycarbonyl)-4-phenylpiperidino]methyl]benzyl]-2,4-dimethyl-6-(3,4-difluorophenyl)-1,6-dihydropyrimidine-5-carboxylic acid methyl ester
BDBM50082883
SCHEMBL6246644
Inchi KeyBVILLZIQPZNAQJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C35H37F2N3O4/c1-23-31(33(41)43-3)32(27-13-14-29(36)30(37)20-27)40(24(2)38-23)22-26-10-8-9-25(19-26)21-39-17-15-35(16-18-39,34(42)44-4)28-11-6-5-7-12-28/h5-14,19-20,32H,15-18,21-22H2,1-4H3
PubChem CID10841296
ChEMBLCHEMBL144731
IUPHARN/A
BindingDB50082883
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
33769Alpha-1A adrenergic receptorP35348ADRA1AHomo sapiens (Human)466
33771Alpha-1B adrenergic receptorP35368ADRA1BHomo sapiens (Human)520
33770Alpha-1D adrenergic receptorP25100ADRA1DHomo sapiens (Human)572

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