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

NameCHEMBL2373197
Molecular formulaC31H36Cl2N4O2
IUPAC nameN-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylnaphthalene-1-carboxamide
Molecular weight567.555
Hydrogen bond acceptor3
Hydrogen bond donor1
XlogP6.0
SynonymsN-Methyl-N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(2-oxohexahydropyrimidine-1-yl)piperidino]butyl]naphthalene-1-carboxamide
Inchi KeyLARXFZKZABEBQE-XMMPIXPASA-N
Inchi IDInChI=1S/C31H36Cl2N4O2/c1-35(30(38)27-9-4-7-22-6-2-3-8-26(22)27)21-24(23-10-11-28(32)29(33)20-23)12-17-36-18-13-25(14-19-36)37-16-5-15-34-31(37)39/h2-4,6-11,20,24-25H,5,12-19,21H2,1H3,(H,34,39)/t24-/m1/s1
PubChem CID73345761
ChEMBLCHEMBL2373197
IUPHARN/A
BindingDBN/A
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.
This ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
182790Substance-K receptorP79218TACR2Oryctolagus cuniculus (Rabbit)384
182791Substance-P receptorP25103TACR1Homo sapiens (Human)407

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