UCSF

ZINC13583640

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 19 Yes

Popular Name: 7-Bromo-2-(3-fluoro-4-hydroxyphenyl)benzo[d]oxazol-5-ol 7-Bromo-2-(3-fluoro-4-hydroxyphe…

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CAS Numbers: 544704-73-6 , [544704-73-6]

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) 3.75 0.25 -8.83 2 4 0 66 324.105 1 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 261 - 265 KeyOrganics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 199 0.49 Binding ≤ 10μM
ESR2-4-E Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic Eukaryotes 3 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 199 0.49 Binding ≤ 1μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 171 0.50 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 260 0.49 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3 0.63 Binding ≤ 1μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 2 0.64 Binding ≤ 1μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 2.7 0.63 Binding ≤ 1μM
ESR1_MOUSE P19785 Estrogen Receptor Alpha, Mouse 199 0.49 Binding ≤ 10μM
ESR1_RAT P06211 Estrogen Receptor Alpha, Rat 171 0.50 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 260 0.49 Binding ≤ 10μM
ESR2_RAT Q62986 Estrogen Receptor Beta, Rat 2 0.64 Binding ≤ 10μM
ESR2_MOUSE O08537 Estrogen Receptor Beta, Mouse 2.7 0.63 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 3 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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