UCSF

ZINC02870217

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2004 27 No

Popular Name: 4-[[3-keto-3-(3-nitrophenyl)propyl]amino]benzoic-acid-butyl-ester 4-[[3-keto-3-(3-nitrophenyl)prop…

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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) 4.76 1.74 -20.31 1 7 0 101 370.405 11 ↓

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 2400 0.29 Binding ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 6), Other Other 960 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYBB P39051 Trypanothione Reductase, Trybb 2400 0.29 Binding ≤ 10μM
Z50418 Z50418 Trypanosoma Brucei 960 0.31 Functional ≤ 10μM

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

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