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

NameCHEMBL283528
Molecular formulaC19H28ClN3O2
IUPAC nameN-[[(2S)-1-butylpyrrolidin-2-yl]methyl]-6-chloro-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide
Molecular weight365.902
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.5
SynonymsBDBM50086852
N-[[(2S)-1-Butyl-2-pyrrolidinyl]methyl]-4-methyl-6-chloro-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SCHEMBL7270833
6-Chloro-4-methyl-3,4-dihydro-2H-benzo[1,4]oxazine-8-carboxylic acid ((S)-1-butyl-pyrrolidin-2-ylmethyl)-amide
Inchi KeyAHCLBNDBOQTPGQ-HNNXBMFYSA-N
Inchi IDInChI=1S/C19H28ClN3O2/c1-3-4-7-23-8-5-6-15(23)13-21-19(24)16-11-14(20)12-17-18(16)25-10-9-22(17)2/h11-12,15H,3-10,13H2,1-2H3,(H,21,24)/t15-/m0/s1
PubChem CID18649737
ChEMBLCHEMBL283528
IUPHARN/A
BindingDB50086852
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
54345-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
5433D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
5435D(2) dopamine receptorP61169Drd2Rattus norvegicus (Rat)444

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