UCSF

ZINC00087288

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 23 Yes

Popular Name: BRD-A10105593-001-01-3 BRD-A10105593-001-01-3

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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) 3.33 4.84 -13.67 2 5 0 75 330.771 4 ↓
Mid Mid (pH 6-8) 3.33 5.59 -55.47 1 5 -1 78 329.763 4 ↓

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 1000 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 1000 0.37 Binding ≤ 1μM
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 1000 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Synthesis of 12-eicosatetraenoic acid derivatives
Synthesis of Hepoxilins (HX) and Trioxilins (TrX)
Synthesis of Lipoxins (LX)

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

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