UCSF

ZINC03157191

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 6th, 2004 19 Yes

Popular Name: N1-(2-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide N1-(2-methylphenyl)-3,3,3-triflu…

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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) 3.74 4.61 -7.82 1 2 0 29 285.187 4 ↓

Vendor Notes

Note Type Comments Provided By
mp 208 - 210 MolMall (formerly Molecular Diversity Preservation International)

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
METC-1-B Cystathionine Beta-lyase MetC (cluster #1 Of 3), Bacterial Bacteria 280 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
METC_ECOLI P06721 Cystathionine Beta-lyase MetC, Ecoli 280 0.48 Binding ≤ 1μM
METC_ECOLI P06721 Cystathionine Beta-lyase MetC, Ecoli 280 0.48 Binding ≤ 10μM

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

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