UCSF

ZINC05781224

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2006 20 Yes

Popular Name: BRN 2948239; Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-, methyl ester; LS-36881; Methyl 2-((2,6-dichloro-3-methylphenyl)amino)benzoate BRN 2948239; Benzoic acid, 2-((2…

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Other Names:

MFCD01661089

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) 5.89 1.92 -6.74 1 3 0 38 310.18 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 4000 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 4000 0.38 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)

Rings

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