UCSF

ZINC01689786

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 21 No

Popular Name: 3,3',5,5'-Tetrabromobisphenol A 3,3',5,5'-Tetrabromobisphenol A

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CAS Numbers: 79-94-7 , [79-94-7]

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) 6.83 6.38 -5.69 2 2 0 40 543.875 2 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 179-182? Alfa-Aesar
Melting_Point 179-182° Alfa-Aesar
MP 180 TCI
Patent Database Links EP1930326 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX12-3-E Arachidonate 12-lipoxygenase (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
LOX15-3-E Arachidonate 15-lipoxygenase (cluster #3 Of 5), Eukaryotic Eukaryotes 4000 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX12_HUMAN P18054 Arachidonate 12-lipoxygenase, Human 10000 0.33 Binding ≤ 10μM
LOX15_HUMAN P16050 Arachidonate 15-lipoxygenase, Human 4000 0.36 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.