UCSF

ZINC01440286

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 20 Yes

Popular Name: 2-amino-N-[3-(trifluoromethyl)phenyl]benzamide 2-amino-N-[3-(trifluoromethyl)ph…

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CAS Numbers: , 20878-52-8

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) 3.13 0.86 -9.63 3 3 0 55 280.249 3 ↓

Vendor Notes

Note Type Comments Provided By
MP 133 - 135 Enamine Building Blocks
MP 133...135 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
PUBCHEM_PATENT_ID WO2000027820A1 IBM Patent Data

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 10000 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PGH1_HUMAN P23219 Cyclooxygenase-1, Human 10000 0.35 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% )

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