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

NameCHEMBL315444
Molecular formulaC25H28N6O2
IUPAC name2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-diazaspiro[4.4]nonane-1,4-dione
Molecular weight444.539
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP4.3
Synonyms3-Butyl-2-[2'-(1H-tetrazole-5-yl)-4-biphenylylmethyl]-2,3-diazaspiro[4.4]nonane-1,4-dione
AC1NRWTL
2-Butyl-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,3-diaza-spiro[4.4]nonane-1,4-dione
BDBM50089990
2-butyl-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,3-diaza-spiro[4.4]nonane-1,4-dione
[ Show all ]
Inchi KeyLVYNCTNJHNBWOC-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H28N6O2/c1-2-3-16-30-23(32)25(14-6-7-15-25)24(33)31(30)17-18-10-12-19(13-11-18)20-8-4-5-9-21(20)22-26-28-29-27-22/h4-5,8-13H,2-3,6-7,14-17H2,1H3,(H,26,27,28,29)
PubChem CID5249743
ChEMBLCHEMBL315444
IUPHARN/A
BindingDB50089990
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
197813Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359
197814Type-1A angiotensin II receptorP25095Agtr1Rattus norvegicus (Rat)359

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