UCSF

ZINC05424029

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 1st, 2006 25 No

Popular Name: 1,3-Indandione, 2-(3,5-di-tert-butylphenyl)-; 1H-Indene-1,3(2H)-dione, 2-(3,5-bis(1,1-dimethylethyl)phenyl)-; BRN 2295168; BS 8983D; LS-81164 1,3-Indandione, 2-(3,5-di-tert-b…

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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) 6.89 12.81 -48.36 0 2 -1 40 333.451 3 ↓
Mid Mid (pH 6-8) 6.20 5.62 -13.96 0 2 0 34 334.459 3 ↓

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 2800 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 2800 0.31 Binding ≤ 10μM

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