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

NameCHEMBL475129
Molecular formulaC26H32N4O4
IUPAC name(2S)-1-N-[[4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methylphenyl]methyl]-2-N,2-N-dimethylpyrrolidine-1,2-dicarboxamide
Molecular weight464.566
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP2.6
SynonymsBDBM50246720
1-(2-Methyl-4-(2,3,4,5-tetrahydro-1,5-benzoxazepin-5-ylcarbonyl)benzylcarbamoyl)-L-proline-N,N-dimethylamide
Inchi KeyAFIOOKUPZYAJQG-QFIPXVFZSA-N
Inchi IDInChI=1S/C26H32N4O4/c1-18-16-19(24(31)29-14-7-15-34-23-10-5-4-8-21(23)29)11-12-20(18)17-27-26(33)30-13-6-9-22(30)25(32)28(2)3/h4-5,8,10-12,16,22H,6-7,9,13-15,17H2,1-3H3,(H,27,33)/t22-/m0/s1
PubChem CID25180885
ChEMBLCHEMBL475129
IUPHARN/A
BindingDB50246720
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
4183Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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