Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN BindProf BindProfX SSIPe ResQ IonCom STRUM DAMpred

TM-score TM-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 WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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

NameCHEMBL1202052
Molecular formulaC22H39N3O3
IUPAC nametert-butyl N-[8-[methyl(4-pyrrolidin-1-ylbut-2-ynyl)amino]-8-oxooctyl]carbamate
Molecular weight393.572
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.1
SynonymsBDBM50368049
N-Methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-8-(Boc-amino)octanamide
AAZZRQOLTDMXGV-UHFFFAOYSA-N
8-Aminooctamide, N-methyl-N-[4-(1-pyrrolidinyl)-2-butynyl]-N'-BOC-
tert-Butyl 8-(methyl[4-(1-pyrrolidinyl)-2-butynyl]amino)-8-oxooctylcarbamate #
[ Show all ]
Inchi KeyAAZZRQOLTDMXGV-UHFFFAOYSA-N
Inchi IDInChI=1S/C22H39N3O3/c1-22(2,3)28-21(27)23-15-9-7-5-6-8-14-20(26)24(4)16-10-11-17-25-18-12-13-19-25/h5-9,12-19H2,1-4H3,(H,23,27)
PubChem CID578009
ChEMBLN/A
IUPHARN/A
BindingDB50368049
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
681Muscarinic acetylcholine receptor M3P08483Chrm3Rattus norvegicus (Rat)589

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