iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2312

Identifiers

  • Canonical SMILES: 
    COc1ncnc2CCNCc12
  • IUPAC name: 
    4-methoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
  • InChi: 
    InChI=1S/C8H11N3O/c1-12-8-6-4-9-3-2-7(6)10-5-11-8/h5,9H,2-4H2,1H3
  • InChiKey: 
    FAQYDZRQALQEDF-UHFFFAOYSA-N

External links


50989214

External search

Bibliography (1)

Publication Name
Amato Anastasia, Lucas Xavier, Bortoluzzi Alessio, Wright David, Ciulli Alessio. . Targeting Ligandable Pockets on Plant Homeodomain (PHD) Zinc Finger Domains by a Fragment-Based Approach ACS Chemical Biology. Fr14

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
3 0 0 0

Targets

PPI family Best activity Diseases MMoA
BAZ2-like PHD / H3 3.30 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 165.09 g/mol
HBA 4
HBD 1
HBA + HBD 5
AlogP 0.11
TPSA 51.62
RB 1
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
1 3 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acschembio.7b01093 Fr14 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2A PHD pKd (dissociation constant, -log10) 2.03
10.1021/acschembio.7b01093 Fr14 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay AlphaLISA BAZ2A PHD pIC50 (half maximal inhibitory concentration, -log10) 3.30
10.1021/acschembio.7b01093 Fr14 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay AlphaLISA BAZ2B PHD pIC50 (half maximal inhibitory concentration, -log10) 2.92
Ta Structure Name Drugbank ID
0.4031 4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine DB08786
0.3850 PF-04620110 DB14887
0.3772 Enecadin DB13032
0.3681 5-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine DB07585
0.3674 PF-06821497 DB14799
0.3636 N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide DB07041
0.3636 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine DB08234
0.3540 Mebhydrolin DB13808
0.3516 Telotristat DB14218
0.3495 Alosetron DB00969
0.3488 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE DB07029
0.3422 Telotristat ethyl DB12095
0.3417 N-acetylhistamine DB04622
0.3412 Vicriviroc DB06652
0.3366 Enarodustat DB14985