iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 2307

Identifiers

  • Canonical SMILES: 
    CC(N)C(C)C(=O)NCC1CCCN(C)C1c1cccs1
  • IUPAC name: 
    3-amino-2-methyl-N-{[1-methyl-2-(thiophen-2-yl)piperidin-3-yl]methyl}butanamide
  • InChi: 
    InChI=1S/C16H27N3OS/c1-11(12(2)17)16(20)18-10-13-6-4-8-19(3)15(13)14-7-5-9-21-14/h5,7,9,11-13,15H,4,6,8,10,17H2,1-3H3,(H,18,20)
  • InChiKey: 
    JKXBBCKRWYIBCE-UHFFFAOYSA-N

External links


126801668

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. Fr17

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 2.47 prostate cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 309.19 g/mol
HBA 4
HBD 3
HBA + HBD 7
AlogP 1.69
TPSA 61.18
RB 5
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 Fr17 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2A PHD pKd (dissociation constant, -log10) 1.96
10.1021/acschembio.7b01093 Fr17 BAZ2A
Q9UIF9 		H31
P68431 		Biochemical assay NMR chemical-shift perturbation BAZ2B PHD pKd (dissociation constant, -log10) 2.47
Ta Structure Name Drugbank ID
0.7767 Gacyclidine DB13096
0.7767 Tenocyclidine DB01520
0.7080 Tiletamine DB11549
0.5235 (2S,4S,5R)-2-ISOBUTYL-5-(2-THIENYL)-1-[4-(TRIFLUOROMETHYL)BENZOYL]PYRROLIDINE-2,4-DICARBOXYLIC ACID DB07200
0.5000 Thenalidine DB04826
0.4848 ��-methylthiofentanyl DB01470
0.4744 (3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE DB07796
0.4730 Ibodutant DB12042
0.4672 Dexetimide DB08997
0.4578 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE DB07741
0.4527 Encenicline DB11726
0.4470 Thienylfentanyl DB09180
0.4470 3-Methylthiofentanyl DB01439
0.4407 Thenoyltrifluoroacetone DB04795
0.4405 Oliceridine DB14881