UCSF

ZINC19281179

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 29th, 2008 20 Yes

Popular Name: N-(3-aminophenyl)-3-(trifluoromethyl)benzamide N-(3-aminophenyl)-3-(trifluorome…

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CAS Number: 926663-69-6

Other Names:

MFCD09804112

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) 2.75 5.34 -14.05 3 3 0 55 280.249 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 134 - 136 Enamine Building Blocks
MP 134...136 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PGH1-3-E Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic Eukaryotes 7200 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 7200 0.36 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
COX reactions
Synthesis of Prostaglandins (PG) and Thromboxanes (TX)

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