UCSF

ZINC28758374

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 7th, 2009 21 No

Popular Name: 2-(4-butylphenyl)indane-1,3-dione 2-(4-butylphenyl)indane-1,3-dione

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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) 5.41 11.15 -45.09 0 2 -1 40 277.343 4 ↓
Lo Low (pH 4.5-6) 4.73 11.08 -8.02 0 2 0 34 278.351 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-6-E Arachidonate 5-lipoxygenase (cluster #6 Of 6), Eukaryotic Eukaryotes 1700 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1700 0.38 Binding ≤ 10μM

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