Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX ResQ IonCom STRUM DAMpred

TM-score TM-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameMLS001018867
Molecular formulaC21H18N4O4
IUPAC name4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethoxy]benzonitrile
Molecular weight390.399
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP2.3
Synonyms4-[2-(6-amino-1-benzyl-2,4-diketo-3-methyl-pyrimidin-5-yl)-2-keto-ethoxy]benzonitrile
4-[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethoxy]benzonitrile
4-[2-[4-amino-1-methyl-2,6-dioxo-3-(phenylmethyl)-5-pyrimidinyl]-2-oxoethoxy]benzonitrile
4-[2-[4-azanyl-1-methyl-2,6-bis(oxidanylidene)-3-(phenylmethyl)pyrimidin-5-yl]-2-oxidanylidene-ethoxy]benzenecarbonitrile
AC1M10MO
[ Show all ]
Inchi KeyFVBDGWCLWDOGFC-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H18N4O4/c1-24-20(27)18(17(26)13-29-16-9-7-14(11-22)8-10-16)19(23)25(21(24)28)12-15-5-3-2-4-6-15/h2-10H,12-13,23H2,1H3
PubChem CID2086676
ChEMBLCHEMBL1537193
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
87940Relaxin receptor 1Q9HBX9RXFP1Homo sapiens (Human)757
87941Relaxin receptor 2Q8WXD0RXFP2Homo sapiens (Human)754
87939Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424

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