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

NameCHEMBL542232
Molecular formulaC30H29Cl4N5O4
IUPAC name5-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylpyridine-2-carboxamide;dihydrochloride
Molecular weight665.393
Hydrogen bond acceptor6
Hydrogen bond donor4
XlogPNone
SynonymsN/A
Inchi KeyFSELCKUJRCCBLO-CAJRCRMVSA-N
Inchi IDInChI=1S/C30H27Cl2N5O4.2ClH/c1-18-7-10-20-5-4-6-25(29(20)36-18)41-17-21-22(31)11-13-24(28(21)32)37(3)27(39)16-35-26(38)14-9-19-8-12-23(34-15-19)30(40)33-2;;/h4-15H,16-17H2,1-3H3,(H,33,40)(H,35,38);2*1H/b14-9+;;
PubChem CID45261986
ChEMBLCHEMBL542232
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
85998B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
85999B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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