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

NameMLS000568477
Molecular formulaC21H18BrN5O
IUPAC name5-bromo-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]imino-1H-indol-2-one
Molecular weight436.313
Hydrogen bond acceptor4
Hydrogen bond donor1
XlogP3.5
Synonyms5-bromanyl-3-[[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]amino]indol-2-one
BDBM67178
5-bromo-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]indol-2-one
cid_2372559
AC1M6G6U
[ Show all ]
Inchi KeyCTKLTOVLSYUJNJ-UHFFFAOYSA-N
Inchi IDInChI=1S/C21H18BrN5O/c22-14-7-10-17-16(12-14)19(21(28)24-17)23-15-8-5-13(6-9-15)20-26-25-18-4-2-1-3-11-27(18)20/h5-10,12H,1-4,11H2,(H,23,24,28)
PubChem CID135443160
ChEMBLCHEMBL1405610
IUPHARN/A
BindingDB67178
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
50180Apelin receptorP35414APLNRHomo sapiens (Human)380
50179Type-1 angiotensin II receptorP30556AGTR1Homo sapiens (Human)359

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