UCSF

ZINC01869811

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 9th, 2004 12 Yes

Popular Name: N-(4-Methylsulfanyl-phenyl)-guanidine N-(4-Methylsulfanyl-phenyl)-guan…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.30 -2.71 -33.56 5 3 1 63 182.272 3 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0222608A2; EP0222608B1; US4843094; US4975464; US5077428; US5247084; US5376655 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 1300 0.69 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 5900 0.61 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 1300 0.69 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 5900 0.61 Functional ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.