UCSF
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Analogs

598598
598598
603752
603752

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Popular Name: 3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-(1-piperidyl)ethoxy]phenyl]-2H-chromen-7-ol 3-(4-hydroxyphenyl)-4-methyl-2-[…

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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 2 0.36 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.36 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 8 0.33 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.33 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 15 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 0 0.00 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 8 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.89 0.36 Binding ≤ 1μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.89 0.36 Binding ≤ 1μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 1.89 0.36 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 1.89 0.36 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 0.1 0.41 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 0.1 0.41 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 0.1 0.41 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 15 0.32 Functional ≤ 10μM

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) 5.35 -1.93 -41.22 3 5 1 63 458.578 6 ↓

Parameters Provided:

ring.id = 221018
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 221018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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