UCSF

ZINC04802755

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 5th, 2006 20 No

Popular Name: 4-Benzyloxy-N-hydroxy-N-methylphenylacetamide 4-Benzyloxy-N-hydroxy-N-methylph…

Find On: PubMed — Wikipedia — Google

CAS Number: 120602-97-3

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) 2.80 -0.08 -10.94 1 4 0 49 271.316 5 ↓
Hi High (pH 8-9.5) 2.80 0.4 -43.71 0 4 -1 52 270.308 5 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 94-97? Alfa-Aesar
Melting_Point 94-97° Alfa-Aesar

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LOX5-4-E Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic Eukaryotes 100 0.49 Binding ≤ 10μM
LX12L-1-E Arachidonate 12-lipoxygenase (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.44 Binding ≤ 10μM
PGH1-2-E Cyclooxygenase-1 (cluster #2 Of 6), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 9000 0.35 Binding ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 5000 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 500 0.44 Binding ≤ 1μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 100 0.49 Binding ≤ 1μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 200 0.47 Binding ≤ 1μM
LX12L_RAT Q02759 Arachidonate 12-lipoxygenase, Rat 500 0.44 Binding ≤ 10μM
LOX5_HUMAN P09917 Arachidonate 5-lipoxygenase, Human 200 0.47 Binding ≤ 10μM
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 100 0.49 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 10000 0.35 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 10000 0.35 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 4200 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
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% )

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