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

NameCHEMBL538020
Molecular formulaC35H36Cl3N5O6
IUPAC name4-[(E)-3-[[2-[2,4-dichloro-3-[[4-[2-(dimethylamino)-2-oxoethoxy]-2-methylquinolin-8-yl]oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
Molecular weight729.052
Hydrogen bond acceptor7
Hydrogen bond donor3
XlogPNone
SynonymsN/A
Inchi KeyCPJNPYJCNIRAMW-YFMOEUEHSA-N
Inchi IDInChI=1S/C35H35Cl2N5O6.ClH/c1-21-17-29(48-20-32(45)41(3)4)24-7-6-8-28(34(24)40-21)47-19-25-26(36)14-15-27(33(25)37)42(5)31(44)18-39-30(43)16-11-22-9-12-23(13-10-22)35(46)38-2;/h6-17H,18-20H2,1-5H3,(H,38,46)(H,39,43);1H/b16-11+;
PubChem CID11491068
ChEMBLCHEMBL538020
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
47388B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372
47389B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391

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