UCSF

ZINC13507842

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 23 No

Popular Name: 4-[(2S,3R)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-dimethyl-butyl]benzene-1,2-diol 4-[(2S,3R)-4-(4-hydroxy-3-methox…

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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) 3.78 4.11 -10.65 3 4 0 70 316.397 6 ↓

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 170 0.41 Binding ≤ 10μM
LOX15-3-E Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic Eukaryotes 250 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 250 0.40 Binding ≤ 1μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 170 0.41 Binding ≤ 1μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 250 0.40 Binding ≤ 10μM
LOX1_SOYBN P08170 Seed Lipoxygenase-1, Soybn 170 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 12-eicosatetraenoic acid derivatives
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Leukotrienes (LT) and Eoxins (EX)

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

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