iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2316

Identifiers

  • Canonical SMILES: 
    CNCC(=O)Nc1nccs1
  • IUPAC name: 
    2-(methylamino)-N-(1,3-thiazol-2-yl)acetamide
  • InChi: 
    InChI=1S/C6H9N3OS/c1-7-4-5(10)9-6-8-2-3-11-6/h2-3,7H,4H2,1H3,(H,8,9,10)
  • InChiKey: 
    SRTCQOIADFBXBK-UHFFFAOYSA-N

External links


12289977

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. Fr22

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
BAZ2-like PHD / H3 2.15 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 171.05 g/mol
HBA 4
HBD 2
HBA + HBD 6
AlogP -0.91
TPSA 55.80
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
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
10.1021/acschembio.7b01093 Fr22 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2A PHD pKd (dissociation constant, -log10) 2.15
10.1021/acschembio.7b01093 Fr22 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2B PHD pKd (dissociation constant, -log10) 2.14
Ta Structure Name Drugbank ID
0.7111 N1-CYCLOPENTYL-N2-(THIAZOL-2-YL)OXALAMIDE DB07591
0.5170 Niridazole DB13661
0.5120 Troriluzole DB15079
0.4297 N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide DB08677
0.4122 Tenonitrozole DB13659
0.3691 3-[(2,2-DIMETHYLPROPANOYL)AMINO]-N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE DB07903
0.3636 Tioxidazole DB11472
0.3506 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE DB08210
0.3506 Nitazoxanide DB00507
0.3481 TERT-BUTYL {2-[(1,3-THIAZOL-2-YLAMINO)CARBONYL]PYRIDIN-3-YL}CARBAMATE DB07902
0.3453 [4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone DB08778
0.3418 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide DB07358
0.3416 1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea DB07817
0.3333 Acotiamide DB12482
0.3289 AR-AO-14418 DB01950