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

NameCHEMBL163813
Molecular formulaC26H34ClNO3S
IUPAC namepropyl 2-(3-chlorophenyl)-4,6-diethyl-5-hexylsulfanylcarbonylpyridine-3-carboxylate
Molecular weight476.072
Hydrogen bond acceptor5
Hydrogen bond donor0
XlogP8.2
SynonymsBDBM50074227
2-(3-Chloro-phenyl)-4,6-diethyl-5-hexylsulfanylcarbonyl-nicotinic acid propyl ester
Inchi KeyAPMWCJWGZQDHJU-UHFFFAOYSA-N
Inchi IDInChI=1S/C26H34ClNO3S/c1-5-9-10-11-16-32-26(30)22-20(7-3)23(25(29)31-15-6-2)24(28-21(22)8-4)18-13-12-14-19(27)17-18/h12-14,17H,5-11,15-16H2,1-4H3
PubChem CID10719352
ChEMBLCHEMBL163813
IUPHARN/A
BindingDB50074227
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has a partition coefficient log P greater than 5.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
11135Adenosine receptor A1P25099Adora1Rattus norvegicus (Rat)326
11136Adenosine receptor A2aP30543Adora2aRattus norvegicus (Rat)410
11134Adenosine receptor A3P0DMS8ADORA3Homo sapiens (Human)318

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