iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2406

Identifiers

  • Common name: GRL0617
  • Canonical SMILES: 
    C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12
  • IUPAC name: 
    5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]benzamide
  • InChi: 
    InChI=1S/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/m1/s1
  • InChiKey: 
    UVERBUNNCOKGNZ-CQSZACIVSA-N

External links


24941262
CHEMBL549695
TTT
DB08656

External search

Bibliography (2)

Publication Name
Gao Xiaopan, Qin Bo, Chen Pu, Zhu Kaixiang, Hou Pengjiao, Wojdyla Justyna Aleksandra, Wang Meitian, Cui Sheng. . Crystal structure of SARS-CoV-2 papain-like protease Acta Pharmaceutica Sinica B. GRL0617
Fu Ziyang, Huang Bin, Tang Jinle, Liu Shuyan, Liu Ming, Ye Yuxin, Liu Zhihong, Xiong Yuxian, Zhu Wenning, Cao Dan, Li Jihui, Niu Xiaogang, Zhou Huan, Zhao Yong Juan, Zhang Guoliang, Huang Hao. . The complex structure of GRL0617 and SARS-CoV-2 PLpro reveals a hot spot for antiviral drug discovery Nature Communications. GRL0617

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 1 0 0

Targets

PPI family Best activity Diseases MMoA
PLpro-SARS-CoV2 / ISG15 5.68 COVID-19 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 304.16 g/mol
HBA 3
HBD 3
HBA + HBD 6
AlogP 3.86
TPSA 55.12
RB 3
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 2 1 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1016/j.apsb.2020.08.014 GRL0617 R1AB
P0DTD1 		ISG15
P05161 		Biochemical assay flurogenic peptide in vitro protease pIC50 (half maximal inhibitory concentration, -log10) 5.66
10.1038/s41467-020-20718-8 GRL0617 R1AB
P0DTD1 		ISG15
P05161 		Cellular assay cytopathic effect Vero E6 pEC50 (half maximal effective concentration, -log10) 4.68
10.1038/s41467-020-20718-8 GRL0617 R1AB
P0DTD1 		ISG15
P05161 		Biochemical assay flurogenic peptide in vitro protease pIC50 (half maximal inhibitory concentration, -log10) 5.68
Ta Structure Name Drugbank ID
1.0000 5-amino-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide DB08656
0.6818 6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DIONE DB07096
0.6757 Amonafide DB05022
0.5977 Indoprofen DB08951
0.5882 Procainamide DB01035
0.5857 CP1-1189 DB12311
0.5763 N-Methyl-N-(Methylbenzyl)Formamide DB04379
0.5652 5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE DB07971
0.5591 Indobufen DB12545
0.5517 6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one DB08036
0.5480 Aminohippuric acid DB00345
0.5469 Diethyltoluamide DB11282
0.5422 Acridine Carboxamide DB11880
0.5393 4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile DB07511
0.5366 3,4-Dihydro-5-Methyl-Isoquinolinone DB03722