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

NameCHEMBL3954357
Molecular formulaC21H23ClF3N5O5S2
IUPAC name2-[3-(5-chlorothiophen-2-yl)-4-(2-methoxyethyl)-5-oxo-1,2,4-triazol-1-yl]-N-[2-(methanesulfonamido)-2-[2-(trifluoromethyl)phenyl]ethyl]acetamide
Molecular weight582.01
Hydrogen bond acceptor11
Hydrogen bond donor2
XlogP2.9
SynonymsSCHEMBL10090058
2-[3-(5-Chloro-2-thienyl)-4-(2-methoxyethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-{2-[(methylsulphonyl)amino]-2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
US9180120, 69
AUMJITSEKJGFAI-UHFFFAOYSA-N
BDBM190365
Inchi KeyAUMJITSEKJGFAI-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H23ClF3N5O5S2/c1-35-10-9-29-19(16-7-8-17(22)36-16)27-30(20(29)32)12-18(31)26-11-15(28-37(2,33)34)13-5-3-4-6-14(13)21(23,24)25/h3-8,15,28H,9-12H2,1-2H3,(H,26,31)
PubChem CID56848687
ChEMBLCHEMBL3954357
IUPHARN/A
BindingDB190365
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
536373Vasopressin V1a receptorP37288AVPR1AHomo sapiens (Human)418
536372Vasopressin V2 receptorP30518AVPR2Homo sapiens (Human)371

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