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

NameSMR000172889
Molecular formulaC28H31N3O4
IUPAC nameN-cyclohexyl-2-[furan-2-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
Molecular weight473.573
Hydrogen bond acceptor4
Hydrogen bond donor2
XlogP4.4
SynonymsMLS000556111
ASN 04883130
N-cyclohexyl-2-[furan-2-ylmethyl-[2-(1H-indol-3-yl)acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
HMS2417L13
REGID_for_CID_3190953
[ Show all ]
Inchi KeyAEGNAFCVMWVJIJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C28H31N3O4/c1-19-13-14-25(35-19)27(28(33)30-21-8-3-2-4-9-21)31(18-22-10-7-15-34-22)26(32)16-20-17-29-24-12-6-5-11-23(20)24/h5-7,10-15,17,21,27,29H,2-4,8-9,16,18H2,1H3,(H,30,33)
PubChem CID3190953
ChEMBLCHEMBL1416346
IUPHARN/A
BindingDBN/A
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
3446Neuropeptide S receptorQ6W5P4NPSR1Homo sapiens (Human)371

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