UCSF

ZINC00968362

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 19 No

Popular Name: Nifurtimox Nifurtimox

Find On: PubMed — Wikipedia — Google

CAS Number: 23256-30-6

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) 0.71 1.85 -29.86 0 8 0 109 287.297 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 4300 0.40 Functional ≤ 10μM
Z50420-4-O Trypanosoma Brucei Brucei (cluster #4 Of 7), Other Other 6000 0.38 Functional ≤ 10μM
Z50466-7-O Trypanosoma Cruzi (cluster #7 Of 8), Other Other 9500 0.37 Functional ≤ 10μM
Z50691-1-O Trypanosoma Brucei Gambiense (cluster #1 Of 1), Other Other 260 0.49 Functional ≤ 10μM
Z50725-2-O Trypanosoma Brucei Rhodesiense (cluster #2 Of 7), Other Other 2000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50418 Z50418 Trypanosoma Brucei 1800 0.42 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 3400 0.40 Functional ≤ 10μM
Z50691 Z50691 Trypanosoma Brucei Gambiense 260 0.49 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 1500 0.43 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 10000 0.37 Functional ≤ 10μM

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