UCSF

ZINC03830706

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 21 No

Popular Name: DIMINAZENE ACETURATE DIMINAZENE ACETURATE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 536-71-0 , 536-71-0; 908-54-3(aceturate) , 908-54-3 , [908-54-3]

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) 0.39 -5.91 -77.64 9 7 2 139 283.339 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.02e-01 g/l DrugBank-experimental
Therapy antiprotozoal as aceturate SMDC Pharmakon
Target Others Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103192-2-O Trypanosoma Evansi (cluster #2 Of 2), Other Other 18 0.52 Functional ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 20 0.51 Functional ≤ 10μM
Z50420-7-O Trypanosoma Brucei Brucei (cluster #7 Of 7), Other Other 3 0.57 Functional ≤ 10μM
Z50426-1-O Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other Other 190 0.45 Functional ≤ 10μM
Z50725-1-O Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other Other 8900 0.34 Functional ≤ 10μM
Z81135-4-O L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 6), Other Other 5000 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50426 Z50426 Plasmodium Falciparum (isolate K1 / Thailand) 190 0.45 Functional ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 20 0.51 Functional ≤ 10μM
Z50420 Z50420 Trypanosoma Brucei Brucei 1000 0.40 Functional ≤ 10μM
Z50725 Z50725 Trypanosoma Brucei Rhodesiense 5.8 0.55 Functional ≤ 10μM
Z103192 Z103192 Trypanosoma Evansi 18 0.52 Functional ≤ 10μM
Z81135 Z81135 L6 (Skeletal Muscle Myoblast Cells) 5000 0.35 ADME/T ≤ 10μM

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

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