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

NameCHEMBL572754
Molecular formulaC30H43N3O7S2
IUPAC name1-[2-[1-(2,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]ethylsulfonyl]-N-(oxan-4-ylmethyl)piperidin-4-amine
Molecular weight621.808
Hydrogen bond acceptor10
Hydrogen bond donor1
XlogP3.4
Synonyms1-(2-(1-(2,4-dimethoxyphenylsulfonyl)-1,2,3,4-tetrahydroquinolin-2-yl)ethylsulfonyl)-N-((tetrahydro-2H-pyran-4-yl)methyl)piperidin-4-amine
BDBM50299341
Inchi KeyBPRTVWSFENDHFX-UHFFFAOYSA-N
Inchi IDInChI=1S/C30H43N3O7S2/c1-38-27-9-10-30(29(21-27)39-2)42(36,37)33-26(8-7-24-5-3-4-6-28(24)33)15-20-41(34,35)32-16-11-25(12-17-32)31-22-23-13-18-40-19-14-23/h3-6,9-10,21,23,25-26,31H,7-8,11-20,22H2,1-2H3
PubChem CID45483203
ChEMBLCHEMBL572754
IUPHARN/A
BindingDB50299341
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
29838Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
29839Vasopressin V1b receptorP48974Avpr1bRattus norvegicus (Rat)425
29840Vasopressin V1b receptorP47901AVPR1BHomo sapiens (Human)424

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