UCSF

ZINC00519099

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 1st, 2005 19 Yes

Popular Name: 4-[1-(hydroxymethyl)-6-methyl-3-oxabicyclo[3.3.1]non-6-en-4-yl]phenol 4-[1-(hydroxymethyl)-6-methyl-3-…

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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) 2.54 -3.33 -6.32 2 3 0 49 260.333 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 3200 0.40 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 850 0.45 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.57 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 835 0.45 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.57 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 61 0.53 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 20 0.57 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 850 0.45 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 3200 0.40 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 850 0.45 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 128 0.51 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 38 0.55 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 20 0.57 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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