Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

I-TASSER C-I-TASSER QUARK C-QUARK LOMETS COACH COFACTOR MetaGO MUSTER CEthreader SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH Threapp BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER MAGELLAN 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 TripletRes WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner

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

NameCHEMBL544083
Molecular formulaC35H35Cl2N5O5
IUPAC name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
Molecular weight676.595
Hydrogen bond acceptor7
Hydrogen bond donor2
XlogP5.1
SynonymsBDBM50146122
SCHEMBL6643009
4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-4-morpholin-4-yl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; Dihydrochloride
CHEMBL1192787
Inchi KeyCJXKMHMEPMQQQZ-NTEUORMPSA-N
Inchi IDInChI=1S/C35H35Cl2N5O5/c1-22-19-29(42-15-17-46-18-16-42)25-5-4-6-30(34(25)40-22)47-21-26-27(36)12-13-28(33(26)37)41(3)32(44)20-39-31(43)14-9-23-7-10-24(11-8-23)35(45)38-2/h4-14,19H,15-18,20-21H2,1-3H3,(H,38,45)(H,39,43)/b14-9+
PubChem CID11296863
ChEMBLN/A
IUPHARN/A
BindingDB50146122
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
43791B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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