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

NameCHEMBL3953149
Molecular formulaC25H30N6O2
IUPAC name[6-[(3R)-4-[5-(2-hydroxypropan-2-yl)pyrazin-2-yl]-3-methylpiperazin-1-yl]-4,5-dimethylpyridazin-3-yl]-phenylmethanone
Molecular weight446.555
Hydrogen bond acceptor8
Hydrogen bond donor1
XlogP2.7
SynonymsSCHEMBL13491004
Inchi KeyBHESAMQTYCUTJD-MRXNPFEDSA-N
Inchi IDInChI=1S/C25H30N6O2/c1-16-15-30(11-12-31(16)21-14-26-20(13-27-21)25(4,5)33)24-18(3)17(2)22(28-29-24)23(32)19-9-7-6-8-10-19/h6-10,13-14,16,33H,11-12,15H2,1-5H3/t16-/m1/s1
PubChem CID59191633
ChEMBLCHEMBL3953149
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536587Smoothened homologQ99835SMOHomo sapiens (Human)787
536588Smoothened homologP56726SmoMus musculus (Mouse)793

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