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

NameCHEMBL75478
Molecular formulaC38H44Cl4N6O5
IUPAC name3,5-dichloro-N-[(2Z,3R)-3-(3,4-dichlorophenyl)-5-[4-[3-[2-(2-methoxyethylamino)-2-oxoethyl]-2-oxobenzimidazol-1-yl]piperidin-1-yl]-2-methoxyiminopentyl]-N-ethylbenzamide
Molecular weight806.607
Hydrogen bond acceptor7
Hydrogen bond donor1
XlogP7.1
SynonymsN-(2-Methoxyethyl)-2-oxo-3-[1-[(3R)-3-(3,4-dichlorophenyl)-4-(methoxyimino)-5-[ethyl(3,5-dichlorobenzoyl)amino]pentyl]piperidine-4-yl]-2,3-dihydro-1H-benzimidazole-1-acetamide
3,5-Dichloro-N-{(R)-3-(3,4-dichloro-phenyl)-5-(4-{3-[(2-methoxy-ethylcarbamoyl)-methyl]-2-oxo-2,3-dihydro-benzoimidazol-1-yl}-piperidin-1-yl)-2-[(Z)-methoxyimino]-pentyl}-N-ethyl-benzamide
BDBM50116743
Inchi KeyAXBSORLKLUGMEI-OUADDPIDSA-N
Inchi IDInChI=1S/C38H44Cl4N6O5/c1-4-46(37(50)26-19-27(39)22-28(40)20-26)23-33(44-53-3)30(25-9-10-31(41)32(42)21-25)13-17-45-15-11-29(12-16-45)48-35-8-6-5-7-34(35)47(38(48)51)24-36(49)43-14-18-52-2/h5-10,19-22,29-30H,4,11-18,23-24H2,1-3H3,(H,43,49)/b44-33+/t30-/m1/s1
PubChem CID44315589
ChEMBLCHEMBL75478
IUPHARN/A
BindingDB50116743
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: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
16539Neuromedin-K receptorP29371TACR3Homo sapiens (Human)465
16538Substance-K receptorP21452TACR2Homo sapiens (Human)398
16540Substance-P receptorP25103TACR1Homo sapiens (Human)407

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