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

NameCHEMBL469146
Molecular formulaC23H23N7O
IUPAC name[5-methyl-2-(triazol-2-yl)phenyl]-(4-quinazolin-2-yl-1,4-diazepan-1-yl)methanone
Molecular weight413.485
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP3.6
SynonymsSCHEMBL4328813
BDBM50258741
(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)(4-(quinazolin-2-yl)-1,4-diazepan-1-yl)methanone
Inchi KeyAHMDYOOHWSZVAL-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H23N7O/c1-17-7-8-21(30-25-9-10-26-30)19(15-17)22(31)28-11-4-12-29(14-13-28)23-24-16-18-5-2-3-6-20(18)27-23/h2-3,5-10,15-16H,4,11-14H2,1H3
PubChem CID24882716
ChEMBLCHEMBL469146
IUPHARN/A
BindingDB50258741
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
5692Orexin receptor type 1O43613HCRTR1Homo sapiens (Human)425
5691Orexin receptor type 2O43614HCRTR2Homo sapiens (Human)444

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