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

NameCHEMBL54266
Molecular formulaC23H32N2O4S
IUPAC nameN-[3-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]propyl]-4-methylbenzenesulfonamide
Molecular weight432.579
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP4.3
Synonyms5-Methoxy-3-{N-Propyl-N-[3-(4-Toluenesulfonylamino) -Propyl]Amino}Chroman
N-{3-[(5-Methoxy-chroman-3-yl)-propyl-amino]-propyl}-4-methyl-benzenesulfonamide; compound with oxalic acid
AQJAKCNEOWYUTG-UHFFFAOYSA-N
CHEMBL280586
5-METHOXY-3-{N-PROPYL-N-[3-(4-TOLUENESULFONYLAMINO)PROPYL]AMINO}CHROMAN
[ Show all ]
Inchi KeyAQJAKCNEOWYUTG-UHFFFAOYSA-N
Inchi IDInChI=1S/C23H32N2O4S/c1-4-14-25(19-16-21-22(28-3)7-5-8-23(21)29-17-19)15-6-13-24-30(26,27)20-11-9-18(2)10-12-20/h5,7-12,19,24H,4,6,13-17H2,1-3H3
PubChem CID9980269
ChEMBLCHEMBL280586
IUPHARN/A
BindingDB50036847
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 7
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
118075-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
118095-hydroxytryptamine receptor 1BP28564Htr1bRattus norvegicus (Rat)386
118125-hydroxytryptamine receptor 2AQ75Z89HTR2ABos taurus (Bovine)470
11806Alpha-1A adrenergic receptorP18130ADRA1ABos taurus (Bovine)466
11808Alpha-2A adrenergic receptorQ28838ADRA2ABos taurus (Bovine)452
11811D(1A) dopamine receptorQ95136DRD1Bos taurus (Bovine)446
11810D(2) dopamine receptorP20288DRD2Bos taurus (Bovine)444

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