UCSF

ZINC00056949

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 19 No

Popular Name: Benznidazole Benznidazole

Find On: PubMed — Wikipedia — Google

CAS Number: 22994-85-0

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) 0.78 8.49 -18.62 1 7 0 93 260.253 5 ↓
Ref Reference (pH 7) 0.96 5.63 -19.78 1 7 0 96 260.253 5 ↓
Lo Low (pH 4.5-6) 0.78 8.96 -41.98 2 7 1 94 261.261 5 ↓
Lo Low (pH 4.5-6) 0.96 6.11 -44.33 2 7 1 97 261.261 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50422-1-O Entamoeba Histolytica (cluster #1 Of 5), Other Other 4270 0.40 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8970 0.37 Functional ≤ 10μM
Z50473-1-O Plasmodium Berghei (cluster #1 Of 5), Other Other 4070 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50422 Z50422 Entamoeba Histolytica 4270 0.40 Functional ≤ 10μM
Z50473 Z50473 Plasmodium Berghei 4070 0.40 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 1.8 0.64 Functional ≤ 10μM

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

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