UCSF

ZINC03800222

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 27 No

Popular Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]-N-hydroxy-N-methyl-acetamide 2-[1-(4-chlorobenzoyl)-5-methoxy…

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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) 3.77 0.92 -12.9 1 6 0 71 386.835 4 ↓
Hi High (pH 8-9.5) 3.77 1.39 -48.22 0 6 -1 74 385.827 4 ↓

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 1400 0.30 Binding ≤ 10μM
PGH1-1-E Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic Eukaryotes 5200 0.27 Binding ≤ 10μM
PGH2-8-E Cyclooxygenase-2 (cluster #8 Of 8), Eukaryotic Eukaryotes 5200 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LOX5_RAT P12527 Arachidonate 5-lipoxygenase, Rat 1400 0.30 Binding ≤ 10μM
PGH1_RAT Q63921 Cyclooxygenase-1, Rat 5200 0.27 Binding ≤ 10μM
PGH2_RAT P35355 Cyclooxygenase-2, Rat 5200 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nicotinamide salvaging
Synthesis of 15-eicosatetraenoic acid derivatives
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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

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