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

NameCHEMBL1940533
Molecular formulaC29H34Cl2N4OS
IUPAC name[(1S,2S,4R)-4-[2-(4-chlorophenyl)propan-2-ylamino]-2-thiophen-3-ylcyclohexyl]-[4-(5-chloropyridin-2-yl)piperazin-1-yl]methanone
Molecular weight557.578
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP5.8
SynonymsBDBM50362423
Inchi KeyPSZLKYAYRISROI-UODIDJSMSA-N
Inchi IDInChI=1S/C29H34Cl2N4OS/c1-29(2,21-3-5-22(30)6-4-21)33-24-8-9-25(26(17-24)20-11-16-37-19-20)28(36)35-14-12-34(13-15-35)27-10-7-23(31)18-32-27/h3-7,10-11,16,18-19,24-26,33H,8-9,12-15,17H2,1-2H3/t24-,25+,26-/m1/s1
PubChem CID57394817
ChEMBLCHEMBL1940533
IUPHARN/A
BindingDB50362423
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: 1
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
268148Neuropeptides B/W receptor type 1P49681Npbwr1Mus musculus (Mouse)329

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