UCSF

ZINC00130317

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 18 No

Popular Name: N'-(4-methoxyphenyl)benzohydrazide,80<90% N'-(4-methoxyphenyl)benzohydrazi…

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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) 2.64 -1.36 -9.81 2 4 0 50 242.278 4 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID US4051147; US4138405; US4163015 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH2-3-E Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic Eukaryotes 180 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 180 0.52 Binding ≤ 1μM
PGH2_HUMAN P35354 Cyclooxygenase-2, Human 180 0.52 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.