UCSF

ZINC03814410

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 21 No

Popular Name: 4-Hydroxyestradiol 4-Hydroxyestradiol

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CAS Number: 5976-61-4

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) 3.17 2.9 -7.49 3 3 0 61 288.387 0 ↓

Vendor Notes

Note Type Comments Provided By
Reactome Database Links REACT_13668 ChEBI

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 506 0.42 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 506 0.42 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 65 0.48 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 65 0.48 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 65 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 506 0.42 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 506 0.42 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 506 0.42 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 506 0.42 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 65.4 0.48 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 65.4 0.48 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 65.4 0.48 Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description Species
Endogenous sterols

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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