UCSF

ZINC36113897

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 45 No

Popular Name: 3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)-N-[3-[3-[3-(8-hydroxy-3-methyl-1,4-dioxo-2-naphthyl)prop 3-(8-hydroxy-3-methyl-1,4-dioxo-…

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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) 2.68 8.9 -67.65 6 11 1 184 616.691 14 ↓
Hi High (pH 8-9.5) 2.68 9.91 -94.91 5 11 0 186 615.683 14 ↓

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 1900 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TYTR_TRYCR P28593 Trypanothione Reductase, Trycr 1900 0.18 Binding ≤ 10μM

Rings

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

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