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 DMFold 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

NameCHEMBL1258493
Molecular formulaC24H31N5O2S
IUPAC name5-[5-[3-(8-methoxyspiro[2,3-dihydro-1H-naphthalene-4,3'-pyrrolidine]-1'-yl)propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole
Molecular weight453.605
Hydrogen bond acceptor7
Hydrogen bond donor0
XlogP4.0
SynonymsBDBM50417128
SCHEMBL2496826
Inchi KeyAFYFGCAEDGKSJG-UHFFFAOYSA-N
Inchi IDInChI=1S/C24H31N5O2S/c1-17-21(31-16-25-17)22-26-27-23(28(22)2)32-14-6-12-29-13-11-24(15-29)10-5-7-18-19(24)8-4-9-20(18)30-3/h4,8-9,16H,5-7,10-15H2,1-3H3
PubChem CID24758836
ChEMBLCHEMBL1258493
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
4609D(2) dopamine receptorP14416DRD2Homo sapiens (Human)443
4608D(3) dopamine receptorP35462DRD3Homo sapiens (Human)400

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