UCSF

ZINC00446278

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 22 No

Popular Name: 3-(2,3-dimethylanilino)-1-(3-nitrophenyl)propan-1-one 3-(2,3-dimethylanilino)-1-(3-nit…

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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) 3.95 1.19 -16.76 1 5 0 74 298.342 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TYTR-1-E Trypanothione Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 1500 0.37 Binding ≤ 10μM
Z50418-5-O Trypanosoma Brucei (cluster #5 Of 6), Other Other 150 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYBB P39051 Trypanothione Reductase, Trybb 1500 0.37 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 150 0.43 Functional ≤ 10μM

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

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