iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 1902

Identifiers

  • Common name: Kobe2601
  • Canonical SMILES: 
    Fc1ccc(NC(=S)NNc2ccc(cc2N(=O)=O)N(=O)=O)cc1
  • IUPAC name: 
    3-[(2,4-dinitrophenyl)amino]-1-(4-fluorophenyl)thiourea
  • InChi: 
    InChI=1S/C13H10FN5O4S/c14-8-1-3-9(4-2-8)15-13(24)17-16-11-6-5-10(18(20)21)7-12(11)19(22)23/h1-7,16H,(H2,15,17,24)
  • InChiKey: 
    XAWWYTYFOCONCK-UHFFFAOYSA-N

External links


4369988
KOB

External search

Bibliography (1)

Publication Name
Shima F., Yoshikawa Y., Ye M., Araki M., Matsumoto S., Liao J., Hu L., Sugimoto T., Ijiri Y., Takeda A., Nishiyama Y., Sato C., Muraoka S., Tamura A., Osoda T., Tsuda K.-i., Miyakawa T., Fukunishi H., Shimada J., Kumasaka T., Yamamoto M., Kataoka T.. . In silico discovery of small-molecule Ras inhibitors that display antitumor activity by blocking the Ras-effector interaction Proceedings of the National Academy of Sciences. Kobe2601

Pharmacological data

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

Targets

PPI family Best activity Diseases MMoA
H-Ras / SOS1 3.11 Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 351.04 g/mol
HBA 9
HBD 3
HBA + HBD 12
AlogP 4.54
TPSA 127.73
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
10.1073/pnas.1217730110 Kobe2601 RASH
P01112 		SOS1
Q07889 		Biochemical assay radioactivity pulled down pKi (inhibition constant, -log10) 3.11
Ta Structure Name Drugbank ID
0.3580 N-phenylthiourea DB03694
0.3306 4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE DB08202
0.2788 3-Carbamimidamido-1,1-diphenylurea DB07120
0.2718 7-Nitroindazole DB02207
0.2667 Dinitrochlorobenzene DB11831
0.2662 Sivifene DB05686
0.2642 N-(3-AMINOPROPYL)-2-NITROBENZENAMINE DB08291
0.2590 1-(4-Cyano-phenyl)-3-[2-(2,6-dichloro-phenyl)-1-imino-ethyl]-thiourea DB07961
0.2589 Tiocarlide DB13608
0.2451 6-Nitroindazole DB03100
0.2418 1,3-diphenylurea DB07496
0.2418 Diphenylguanidine DB14191
0.2418 1,3-Dinitrobenzene DB02680
0.2416 Azapropazone DB07402
0.2403 Romifidine DB11543