iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 465

Identifiers

  • Canonical SMILES: 
    C[C@H](N)c1ncc(o1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
  • InChi: 
    InChI=1S/C20H24N4O5/c1-12(21)18-22-11-16(29-18)19(26)24-9-5-8-15(24)17(25)23-14(20(27)28)10-13-6-3-2-4-7-13/h2-4,6-7,11-12,14-15H,5,8-10,21H2,1H3,(H,23,25)(H,27,28)/t12-,14-,15-/m0/s1
  • InChiKey: 
    AISXSSFTYZUDTB-QEJZJMRPSA-N

External links


168318197

External search

Bibliography (1)

Publication Name
Wist AD, Gu L, Riedl SJ, Shi Y, McLendon GL. . Structure-activity based study of the Smac-binding pocket within the BIR3 domain of XIAP. Bioorganic & medicinal chemistry. 1

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
XIAP / Smac 4.96 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 400.17 g/mol
HBA 9
HBD 4
HBA + HBD 13
AlogP -2.14
TPSA 138.76
RB 7
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17336535 1 XIAP
P98170
Biochemical assay Nuclear Magnetic Resonance pKd (dissociation constant, -log10) 4.96
Ta Structure Name Drugbank ID
0.5141 Quinaprilat DB14217
0.4972 N-({4-[4-(2-Methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide DB02477
0.4950 Saralasin DB06763
0.4929 Epelsiban DB11934
0.4908 Ethylaminobenzylmethylcarbonyl Group DB03090
0.4894 Quinapril DB00881
0.4884 BIO-11006 DB14886
0.4881 NRX-1074 DB11784
0.4860 N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL DB06886
0.4856 Angiotensin II DB11842
0.4828 TRV-120027 DB12199
0.4826 Skf 107457 DB04191
0.4818 Retosiban DB11818
0.4808 Angiotensinamide DB13517
0.4807 RB106 DB02669