UCSF

ZINC66156794

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 20th, 2011 29 No

Popular Name: 4-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]naphthalene-1-carbonitrile 4-[4-[(Z)-(2,4-dioxothiazolidin-…

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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) 3.89 8.4 -12.62 1 6 0 92 402.431 4 ↓

Activity (Go SEA)

ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 2300 0.27 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4500 0.26 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
Nuclear Receptor transcription pathway
PPARA activates gene expression
Transcriptional activation of mitochondrial biogenesis
Xenobiotics

Rings

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

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