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

NameCHEMBL3974732
Molecular formulaC25H29F3N6O2
IUPAC name2-[2-[4-[6-(4-methoxyphenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-ol
Molecular weight502.542
Hydrogen bond acceptor11
Hydrogen bond donor1
XlogP3.5
SynonymsSCHEMBL13490989
Inchi KeyHOWUQANRKNHXOD-UHFFFAOYSA-N
Inchi IDInChI=1S/C25H29F3N6O2/c1-15-16(2)22(32-31-20(15)17-6-8-18(36-5)9-7-17)33-10-12-34(13-11-33)23-29-14-19(24(3,4)35)21(30-23)25(26,27)28/h6-9,14,35H,10-13H2,1-5H3
PubChem CID59191469
ChEMBLCHEMBL3974732
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
538982Smoothened homologQ99835SMOHomo sapiens (Human)787
538983Smoothened homologP56726SmoMus musculus (Mouse)793

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