Home Research Services Publications People Teaching Job Opening Facilities 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 BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER 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

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL553843
Molecular formulaC32H35Cl2N5O4
IUPAC name(E)-3-(6-acetamidopyridin-3-yl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]ethyl]prop-2-enamide;dihydrochloride
Molecular weight624.563
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogPNone
SynonymsN/A
Inchi KeyHIEUPZYPDIPDNU-LPMXOWGUSA-N
Inchi IDInChI=1S/C32H33N5O4.2ClH/c1-20-9-14-27(22(3)26(20)19-41-28-8-6-7-25-13-10-21(2)35-32(25)28)37(5)31(40)18-34-30(39)16-12-24-11-15-29(33-17-24)36-23(4)38;;/h6-17H,18-19H2,1-5H3,(H,34,39)(H,33,36,38);2*1H/b16-12+;;
PubChem CID45262037
ChEMBLCHEMBL553843
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
Partition coefficient log P of this ligand is not available.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
115604B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372
115605B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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