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

NameCHEMBL374867
Molecular formulaC32H39N5O5
IUPAC name6-[4-[2-[[(2S)-3-[[3-(2-cyclobutylethyl)-2-oxo-1H-benzimidazol-4-yl]oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide
Molecular weight573.694
Hydrogen bond acceptor7
Hydrogen bond donor4
XlogP3.9
SynonymsBDBM50193804
(S)-6-(4-(2-(3-(3-(2-cyclobutylethyl)-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-4-yloxy)-2-hydroxypropylamino)-2-methylpropyl)phenoxy)nicotinamide
Inchi KeyHJPFFQXHOWOXMX-DEOSSOPVSA-N
Inchi IDInChI=1S/C32H39N5O5/c1-32(2,17-22-9-12-25(13-10-22)42-28-14-11-23(18-34-28)30(33)39)35-19-24(38)20-41-27-8-4-7-26-29(27)37(31(40)36-26)16-15-21-5-3-6-21/h4,7-14,18,21,24,35,38H,3,5-6,15-17,19-20H2,1-2H3,(H2,33,39)(H,36,40)/t24-/m0/s1
PubChem CID16126657
ChEMBLCHEMBL374867
IUPHARN/A
BindingDB50193804
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
116641Beta-1 adrenergic receptorP08588ADRB1Homo sapiens (Human)477
116640Beta-2 adrenergic receptorP07550ADRB2Homo sapiens (Human)413
116638Beta-3 adrenergic receptorP13945ADRB3Homo sapiens (Human)408
116639Beta-3 adrenergic receptorP26255Adrb3Rattus norvegicus (Rat)400

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