UCSF

ZINC33333445

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2009 28 No

Popular Name: (4E)-2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylene]-5-(trifluoromethyl)pyrazol-3-one (4E)-2-(4-chlorophenyl)-4-[(3,4-…

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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) 4.09 8.69 -10.94 0 5 0 53 410.779 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ERO1A-1-E ERO1-like Protein Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 8000 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERO1A_HUMAN Q96HE7 ERO1-like Protein Alpha, Human 8000 0.25 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Detoxification of Reactive Oxygen Species
Insulin processing

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

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