Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL351236
Molecular formulaC33H45N5O3
IUPAC nameN-[(2S)-1-[acetyl-[(2-methoxyphenyl)methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
Molecular weight559.755
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP4.2
SynonymsSCHEMBL14421491
BDBM50049307
N-[(S)-1-{[Acetyl-(2-methoxy-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-[1,4'']bipiperidinyl-1''-yl-acetamide
Inchi KeyCVXJAPZTZWLRBP-NDEPHWFRSA-N
Inchi IDInChI=1S/C33H45N5O3/c1-25(39)38(22-26-10-4-7-13-32(26)41-2)23-28(20-27-21-34-31-12-6-5-11-30(27)31)35-33(40)24-36-18-14-29(15-19-36)37-16-8-3-9-17-37/h4-7,10-13,21,28-29,34H,3,8-9,14-20,22-24H2,1-2H3,(H,35,40)/t28-/m0/s1
PubChem CID10325464
ChEMBLCHEMBL351236
IUPHARN/A
BindingDB50049307
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
51870Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
51871Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
51872Substance-P receptorP25103TACR1Homo sapiens (Human)407

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