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

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-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 ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●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

NameCHEMBL323798
Molecular formulaC39H38ClN7O4S
IUPAC nameethyl 5-[(E)-[[3-[9-(2-chlorophenyl)-3,7-dimethyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbonyl]phenyl]-pyridin-3-ylmethylidene]amino]oxypentanoate
Molecular weight736.288
Hydrogen bond acceptor10
Hydrogen bond donor0
XlogP6.4
SynonymsBDBM50109127
ethyl 5-{[1-{3-[6-(2-chlorophenyl)-1,4-dimethyl-7,8,9,10-tetrahydro-4H-pyrido[4'',3'':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-ylcarbonyl]phenyl}-1-(3-pyridyl)-(E)-methylideneamino]-oxy}-pentanoate
5-[(3-[1,4-dimethyl-6-(2-chloro-phenyl)-7,8,9,10-tetrahydro-4H-pyrido[4'',3'':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-9-yl-carbonyl]-phenyl)-pyridin-3-yl-methyleneaminooxy]-pentanoic acid ethyl ester
5-[[(Z)-alpha-(3-Pyridyl)-3-[1,4-dimethyl-6-(2-chlorophenyl)-7,8,9,10-tetrahydro-4H-pyrido[4',3':4,5]thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-9-ylcarbonyl]benzylidene]aminooxy]valeric acid ethyl ester
Inchi KeyGSSUDQZKNLRYQT-WQZCAYQQSA-N
Inchi IDInChI=1S/C39H38ClN7O4S/c1-4-50-33(48)16-7-8-20-51-45-35(28-13-10-18-41-22-28)26-11-9-12-27(21-26)38(49)46-19-17-30-32(23-46)52-39-34(30)36(29-14-5-6-15-31(29)40)42-24(2)37-44-43-25(3)47(37)39/h5-6,9-15,18,21-22,24H,4,7-8,16-17,19-20,23H2,1-3H3/b45-35+
PubChem CID9940231
ChEMBLCHEMBL323798
IUPHARN/A
BindingDBN/A
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
104419Platelet-activating factor receptorQ62035PtafrMus musculus (Mouse)341

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417