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

NameCHEMBL357075
Molecular formulaC49H41N7O3
IUPAC name(E)-N-[2-[N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl]prop-2-enamide
Molecular weight775.913
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP7.4
SynonymsBDBM50067915
(E)-N-({Methyl-[3-(2-methyl-quinolin-8-yloxymethyl)-2,4-bis-((E)-2-pyridin-4-yl-vinyl)-phenyl]-carbamoyl}-methyl)-3-[6-((E)-2-pyridin-4-yl-vinyl)-pyridin-3-yl]-acrylamide
Inchi KeyCCYWCCDLLZMAGA-SBSDBBAQSA-N
Inchi IDInChI=1S/C49H41N7O3/c1-35-6-12-41-4-3-5-46(49(41)55-35)59-34-44-40(13-7-36-20-26-50-27-21-36)14-18-45(43(44)17-10-38-24-30-52-31-25-38)56(2)48(58)33-54-47(57)19-11-39-9-16-42(53-32-39)15-8-37-22-28-51-29-23-37/h3-32H,33-34H2,1-2H3,(H,54,57)/b13-7+,15-8+,17-10+,19-11+
PubChem CID44360968
ChEMBLCHEMBL357075
IUPHARN/A
BindingDB50067915
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: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
39070B2 bradykinin receptorP30411BDKRB2Homo sapiens (Human)391
39071B2 bradykinin receptorO70526BDKRB2Cavia porcellus (Guinea pig)372

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