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

NameCHEMBL314213
Molecular formulaC17H19N5O2
IUPAC name3-[2-(dimethylamino)ethyl]-N-(3-nitropyridin-2-yl)-1H-indol-5-amine
Molecular weight325.372
Hydrogen bond acceptor5
Hydrogen bond donor2
XlogP3.5
SynonymsSCHEMBL7841509
3-(2-Dimethylaminoethyl)-5-(3-nitropyrid-2-ylamino)-1H-indole
SZQUYNBBTURBHB-UHFFFAOYSA-N
BDBM50039565
L009003
[ Show all ]
Inchi KeySZQUYNBBTURBHB-UHFFFAOYSA-N
Inchi IDInChI=1S/C17H19N5O2/c1-21(2)9-7-12-11-19-15-6-5-13(10-14(12)15)20-17-16(22(23)24)4-3-8-18-17/h3-6,8,10-11,19H,7,9H2,1-2H3,(H,18,20)
PubChem CID10381677
ChEMBLCHEMBL314213
IUPHARN/A
BindingDB50039565
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
3271575-hydroxytryptamine receptor 1AP19327Htr1aRattus norvegicus (Rat)422
3271565-hydroxytryptamine receptor 1DP28565Htr1dRattus norvegicus (Rat)374

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