Home Research Services Publications People Teaching Job Opening Facilities News Forum Lab Only
Online Services

I-TASSER QUARK LOMETS COACH COFACTOR MetaGO MUSTER SEGMER FG-MD ModRefiner REMO DEMO SPRING COTH BSpred SVMSEQ ANGLOR BSP-SLIM SAXSTER ThreaDom ThreaDomEx EvoDesign GPCR-I-TASSER BindProf BindProfX 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 NeBcon WDL-RF ATPbind DockRMSD

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP TM-fold DECOYS POTENTIAL RW/RWplus HPSF THE-DB CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13

You can:

Ligand

NameCHEMBL1774344
Molecular formulaC55H64N9O5S+
IUPAC name(2R)-5-[[amino-[4-[4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoylamino]butylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
Molecular weight963.235
Hydrogen bond acceptor8
Hydrogen bond donor7
XlogP8.7
Synonyms3-((R)-9-Amino-4-(2,2-diphenylacetamido)-1-(4-hydroxyphenyl)-3,11,18-trioxo-2,8,10,12,17-pentaazahenicos-9-en-21-yl)-2-((1E,3E)-4-(4-(dimethylamino)phenyl)buta-1,3-enyl)benzo[d]thiazol-3-ium hydrotrifluoroacetate
BDBM50343728
CHEMBL1789732
Inchi KeyGWTRTIGRVYVHOL-YACUFSJGSA-O
Inchi IDInChI=1S/C55H63N9O5S/c1-63(2)44-31-27-40(28-32-44)17-9-12-26-50-64(47-23-10-11-24-48(47)70-50)38-16-25-49(66)57-35-13-14-36-59-55(69)62-54(56)58-37-15-22-46(52(67)60-39-41-29-33-45(65)34-30-41)61-53(68)51(42-18-5-3-6-19-42)43-20-7-4-8-21-43/h3-12,17-21,23-24,26-34,46,51H,13-16,22,25,35-39H2,1-2H3,(H7-,56,57,58,59,60,61,62,65,66,67,68,69)/p+1/t46-/m1/s1
PubChem CID52953220
ChEMBLN/A
IUPHARN/A
BindingDB50343728
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
107235Neuropeptide Y receptor type 1P25929NPY1RHomo sapiens (Human)384
107238Neuropeptide Y receptor type 2P49146NPY2RHomo sapiens (Human)381
107236Neuropeptide Y receptor type 4P50391NPY4RHomo sapiens (Human)375
107237Neuropeptide Y receptor type 5Q15761NPY5RHomo sapiens (Human)445

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