UCSF

ZINC03815419

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: 2-Hydroxyestradiol 2-Hydroxyestradiol

Find On: PubMed — Wikipedia — Google

CAS Number: 362-05-0

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) 2.94 2.72 -7.57 3 3 0 61 288.387 0 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.11e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADCYA-1-E Adenylate Cyclase Type 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 3000 0.37 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 1660 0.39 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 504 0.42 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 504 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADCYA_HUMAN Q96PN6 Adenylate Cyclase Type 10, Human 3000 0.37 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1660 0.39 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1660 0.39 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 504 0.42 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 504 0.42 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 504 0.42 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% )