UCSF

ZINC26571939

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 20 No

Popular Name: 3-(4-chlorophenyl)-7,8-dihydroxy-chromen-4-one 3-(4-chlorophenyl)-7,8-dihydroxy…

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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) 3.46 5.05 -17.28 2 4 0 71 288.686 1 ↓
Hi High (pH 8-9.5) 3.46 5.54 -39.61 1 4 -1 73 287.678 1 ↓
Hi High (pH 8-9.5) 3.46 5.61 -39.83 1 4 -1 73 287.678 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX12-2-E Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic Eukaryotes 480 0.44 Binding ≤ 10μM
LOX15-1-E Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 480 0.44 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 480 0.44 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 9000 0.35 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% )

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