UCSF

ZINC11678783

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 3rd, 2008 23 No

Popular Name: (5E)-5-[(3,5-ditert-butyl-4-hydroxy-phenyl)methylene]-2-imino-thiazolidin-4-one (5E)-5-[(3,5-ditert-butyl-4-hydr…

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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) 4.69 5.99 -17.41 3 4 0 76 332.469 3 ↓
Hi High (pH 8-9.5) 4.69 6.05 -41.75 2 4 -1 74 331.461 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-1-E Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic Eukaryotes 770 0.37 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 390 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 770 0.37 Binding ≤ 1μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 390 0.39 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 390 0.39 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 770 0.37 Binding ≤ 10μM
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 390 0.39 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 390 0.39 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of 5-eicosatetraenoic acids
Synthesis of Leukotrienes (LT) and Eoxins (EX)
Synthesis of Lipoxins (LX)
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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