UCSF

ZINC66066336

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 29 No

Popular Name: 4-[4-[(Z)-(2,4-dioxothiazolidin-5-ylidene)methyl]-2-methoxy-phenoxy]-3-(trifluoromethyl)benzonitrile 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) 3.60 7.25 -13.48 1 6 0 92 420.368 5 ↓

Activity (Go SEA)

ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 550 0.30 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2200 0.27 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 550 0.30 Binding ≤ 10μM
ERR1_HUMAN P11474 Estrogen-related Receptor Alpha, Human 40 0.36 Functional ≤ 10μM
ERR2_HUMAN O95718 Estrogen-related Receptor Beta, Human 1600 0.28 Functional ≤ 10μM
ERR3_HUMAN P62508 Estrogen-related Receptor Gamma, Human 2800 0.27 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
PPARA activates gene expression
Transcriptional activation of mitochondrial biogenesis

Rings

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

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