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

NameCHEMBL63114
Molecular formulaC14H15N3S
IUPAC name8-piperidin-1-yl-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
Molecular weight257.355
Hydrogen bond acceptor3
Hydrogen bond donor0
XlogP4.2
SynonymsBDBM50407759
Inchi KeyAKSHVAMBSAMQEI-UHFFFAOYSA-N
Inchi IDInChI=1S/C14H15N3S/c1-2-7-16(8-3-1)13-12-5-4-9-17(12)14-11(15-13)6-10-18-14/h4-6,9-10H,1-3,7-8H2
PubChem CID10539093
ChEMBLCHEMBL63114
IUPHARN/A
BindingDB50407759
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 5
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
78565-hydroxytryptamine receptor 1AP08908HTR1AHomo sapiens (Human)422
78525-hydroxytryptamine receptor 1BP28564Htr1bRattus norvegicus (Rat)386
78535-hydroxytryptamine receptor 1DP79400HTR1DSus scrofa (Pig)291
78545-hydroxytryptamine receptor 2AQ75Z89HTR2ABos taurus (Bovine)470
78555-hydroxytryptamine receptor 2CP28335HTR2CHomo sapiens (Human)458

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