iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 535

Identifiers

  • Canonical SMILES: 
    Cc1cccc(C)c1C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
  • IUPAC name: 
    (2S)-2-[(2,6-dimethylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
  • InChi: 
    InChI=1S/C15H17N3O3/c1-9-4-3-5-10(2)13(9)14(19)18-12(15(20)21)6-11-7-16-8-17-11/h3-5,7-8,12H,6H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t12-/m0/s1
  • InChiKey: 
    RNMFDVJEHLKDQP-LBPRGKRZSA-N

External links


44305282
CHEMBL62991
23156188

External search

Bibliography (1)

Publication Name
Burdick DJ, Marsters JC, Aliagas-Martin I, Stanley M, Beresini M, Clark K, McDowell RS, Gadek TR. . N-Benzoyl amino acids as ICAM/LFA-1 inhibitors. Part 2: structure-activity relationship of the benzoyl moiety. Bioorganic & medicinal chemistry letters. 61

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
LFA / ICAM 5.75 immune system disease Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 287.13 g/mol
HBA 6
HBD 3
HBA + HBD 9
AlogP 0.42
TPSA 95.08
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 1 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
15080978 61 ITAL
P20701
Biochemical assay ELISA pIC50 (half maximal inhibitory concentration, -log10) 5.75
Ta Structure Name Drugbank ID
0.6917 Carnosine DB11695
0.5769 ORE-1001 DB12271
0.5556 Prezatide DB11296
0.5517 Palmitoyl oligopeptide DB11297
0.5467 Ipamorelin DB12370
0.5398 Histidine DB00117
0.5357 2-[(1R)-1-carboxy-2-naphthalen-1-ylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid DB06922
0.5298 TRV-120027 DB12199
0.5294 Enalkiren DB03395
0.5270 Saralasin DB06763
0.5260 Angiotensinamide DB13517
0.5252 Cyclo(his-pro) DB02414
0.5177 Protirelin DB09421
0.5172 2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID DB07663
0.5143 Angiotensin II DB11842