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

NameCHEMBL450471
Molecular formulaC30H26ClF4N3O4
IUPAC name4-[[(1R)-2-[5-(2-chlorophenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic acid
Molecular weight603.999
Hydrogen bond acceptor9
Hydrogen bond donor2
XlogP2.8
SynonymsBDBM50260762
SCHEMBL1378898
(R)-4-(2-(3-(2-fluoro-6-(trifluoromethyl)benzyl)-5-(2-chlorophenyl)-2,6-dioxo-2,3-dihydropyrimidin-1(6H)-yl)-1-phenylethylamino)butanoic acid
Inchi KeyWXJLFSUTNCMCGA-SANMLTNESA-N
Inchi IDInChI=1S/C30H26ClF4N3O4/c31-24-12-5-4-10-20(24)21-16-37(17-22-23(30(33,34)35)11-6-13-25(22)32)29(42)38(28(21)41)18-26(19-8-2-1-3-9-19)36-15-7-14-27(39)40/h1-6,8-13,16,26,36H,7,14-15,17-18H2,(H,39,40)/t26-/m0/s1
PubChem CID11467552
ChEMBLCHEMBL450471
IUPHARN/A
BindingDB50260762
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
384702Gonadotropin-releasing hormone receptorP30968GNRHRHomo sapiens (Human)328
384703Gonadotropin-releasing hormone receptorP30969GnrhrRattus norvegicus (Rat)327
384704Gonadotropin-releasing hormone receptorQ8SPZ1GNRHRMacaca mulatta (Rhesus macaque)59

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