UCSF

ZINC03860201

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 18 No

Popular Name: 2,6-Dihydroxyanthracene-9,10-dione 2,6-Dihydroxyanthracene-9,10-dione

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CAS Numbers: 84-60-6 , [84-60-6]

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) 2.66 1.65 -9.01 2 4 0 75 240.214 0 ↓
Hi High (pH 8-9.5) 2.66 2.43 -43.99 1 4 -1 77 239.206 0 ↓
Hi High (pH 8-9.5) 2.66 3.2 -85.88 0 4 -2 80 238.198 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 330 TCI
Purity 95% Fluorochem
MP >320 °C(lit.) Indofine

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 310 0.51 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 690 0.48 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 310 0.51 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 690 0.48 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1100 0.46 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2400 0.44 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% )