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

NameCHEMBL98929
Molecular formulaC19H22ClN5O2
IUPAC name4-(4-chloroanilino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
Molecular weight387.868
Hydrogen bond acceptor6
Hydrogen bond donor1
XlogP3.0
SynonymsBDBM50285956
SCHEMBL3634913
4-(4-Chloro-phenylamino)-6-isopropyl-2-morpholin-4-yl-5,6-dihydro-pyrrolo[3,4-d]pyrimidin-7-one
Inchi KeyINHSVCXPVJAORL-UHFFFAOYSA-N
Inchi IDInChI=1S/C19H22ClN5O2/c1-12(2)25-11-15-16(18(25)26)22-19(24-7-9-27-10-8-24)23-17(15)21-14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,23)
PubChem CID44329517
ChEMBLCHEMBL98929
IUPHARN/A
BindingDB50285956
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
137268Substance-K receptorP21452TACR2Homo sapiens (Human)398
137269Substance-K receptorP51144TACR2Mesocricetus auratus (Golden hamster)384

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