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

NameCHEMBL87129
Molecular formulaC28H29N7O
IUPAC name5-butyl-2-[(3-methylphenyl)methyl]-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-one
Molecular weight479.588
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP5.1
SynonymsSCHEMBL9033364
5-Butyl-2-(3-methyl-benzyl)-4-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one
4-[[2'-(2H-Tetrazol-5-yl)-1,1'-biphenyl-4-yl]methyl]-5-butyl-2-(3-methylbenzyl)-2H-1,2,4-triazol-3(4H)-one
BDBM50044499
Inchi KeyAJQSTGRQYVWHEA-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H29N7O/c1-3-4-12-26-31-35(19-22-9-7-8-20(2)17-22)28(36)34(26)18-21-13-15-23(16-14-21)24-10-5-6-11-25(24)27-29-32-33-30-27/h5-11,13-17H,3-4,12,18-19H2,1-2H3,(H,29,30,32,33)
PubChem CID14956793
ChEMBLCHEMBL87129
IUPHARN/A
BindingDB50044499
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
7147Type-1 angiotensin II receptorP34976AGTR1Oryctolagus cuniculus (Rabbit)359

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