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 DMFold 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

NameCHEMBL154145
Molecular formulaC21H25N5O2
IUPAC name4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
Molecular weight379.464
Hydrogen bond acceptor6
Hydrogen bond donor0
XlogP2.1
SynonymsSCHEMBL7470315
4-[4-[4-(2-Pyrimidinyl)piperazino]butyl]-4,5-dihydro-1,4-benzoxazepine-5-one
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
BDBM50097344
Inchi KeyABUKAEDIXPYQSW-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H25N5O2/c27-20-18-6-1-2-7-19(18)28-17-16-25(20)11-4-3-10-24-12-14-26(15-13-24)21-22-8-5-9-23-21/h1-2,5-9,16-17H,3-4,10-15H2
PubChem CID18328121
ChEMBLCHEMBL154145
IUPHARN/A
BindingDB50097344
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11915-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422

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