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

NameCHEMBL543068
Molecular formulaC41H34Cl3N7O3
IUPAC name4-[(E)-3-[[1-[2,4-dichloro-3-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-(pyridin-2-ylmethyl)benzamide;hydrochloride
Molecular weight779.119
Hydrogen bond acceptor6
Hydrogen bond donor3
XlogPNone
SynonymsN/A
Inchi KeyCBPSRDIZAZVIGL-KCUXUEJTSA-N
Inchi IDInChI=1S/C41H33Cl2N7O3.ClH/c1-27-22-36(49-21-19-44-26-49)32-8-4-9-37(40(32)48-27)53-25-33-34(42)15-16-35(39(33)43)50-20-5-7-31(50)24-46-38(51)17-12-28-10-13-29(14-11-28)41(52)47-23-30-6-2-3-18-45-30;/h2-22,26H,23-25H2,1H3,(H,46,51)(H,47,52);1H/b17-12+;
PubChem CID45260027
ChEMBLCHEMBL543068
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
38102B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
38103B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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