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

NameCHEMBL1767144
Molecular formulaC22H23N3O3
IUPAC name4-[[3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-4-oxophthalazin-1-yl]methyl]benzoic acid
Molecular weight377.444
Hydrogen bond acceptor5
Hydrogen bond donor1
XlogP0.6
SynonymsBDBM50418273
Inchi KeyAIQKTJZHRRQKTE-QGZVFWFLSA-N
Inchi IDInChI=1S/C22H23N3O3/c1-24-12-4-5-17(24)14-25-21(26)19-7-3-2-6-18(19)20(23-25)13-15-8-10-16(11-9-15)22(27)28/h2-3,6-11,17H,4-5,12-14H2,1H3,(H,27,28)/t17-/m1/s1
PubChem CID52937634
ChEMBLCHEMBL1767144
IUPHARN/A
BindingDB50418273
DrugBankN/A

Structure

SDF download

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

Known GPCRs

You can:

Total entries: 4
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
6455Alpha-1A adrenergic receptorP35348ADRA1AHomo sapiens (Human)466
6456Alpha-1B adrenergic receptorP35368ADRA1BHomo sapiens (Human)520
6458Histamine H1 receptorP35367HRH1Homo sapiens (Human)487
6457Histamine H3 receptorQ9Y5N1HRH3Homo sapiens (Human)445

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