UCSF

ZINC34258611

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 21st, 2009 21 No

Popular Name: 1,3-dimethoxy-5-[(E)-2-(4-nitrophenyl)ethenyl]benzene 1,3-dimethoxy-5-[(E)-2-(4-nitrop…

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CAS Number: 586410-18-6

Other Names:

MFCD16038081

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) 4.50 8.66 -9.94 0 5 0 64 285.299 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 140 - 141 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-4-E Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic Eukaryotes 10000 0.33 Binding ≤ 10μM
PGH2-1-E Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic Eukaryotes 5940 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 10000 0.33 Binding ≤ 10μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 5940 0.35 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
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.