UCSF

ZINC13474189

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 24 No

Popular Name: 4-bromo-5-[(2R,3S)-4-(2-bromo-4,5-dihydroxy-phenyl)-2,3-dimethyl-butyl]benzene-1,2-diol 4-bromo-5-[(2R,3S)-4-(2-bromo-4,…

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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) 4.95 2.96 -9.87 4 4 0 81 460.162 5 ↓
Hi High (pH 8-9.5) 4.95 4.12 -46.08 3 4 -1 84 459.154 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX1-1-E Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic Eukaryotes 57 0.42 Binding ≤ 10μM
LOX12-3-E Arachidonate 12-lipoxygenase (cluster #3 Of 4), Eukaryotic Eukaryotes 430 0.37 Binding ≤ 10μM
LOX15-3-E Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic Eukaryotes 83 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 430 0.37 Binding ≤ 1μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 83 0.41 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 57 0.42 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 430 0.37 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 83 0.41 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 57 0.42 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 12-eicosatetraenoic acid derivatives
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Hepoxilins (HX) and Trioxilins (TrX)
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)

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