UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3063275
3063275

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Popular Name: Menadione Menadione

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
I23O1-1-E Indoleamine 2,3-dioxygenase 1 (cluster #1 Of 5), Eukaryotic Eukaryotes 1100 0.64 Binding ≤ 10μM
MPIP2-1-E Dual Specificity Phosphatase Cdc25B (cluster #1 Of 2), Eukaryotic Eukaryotes 3380 0.59 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 190 0.72 ADME/T ≤ 10μM
Z80800-2-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #2 Of 2), Other Other 6200 0.56 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2600 0.60 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3700 0.58 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) 2.04 5.73 -6.36 0 2 0 34 172.183 0 ↓

Analogs

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Popular Name: Estradiol Estradiol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 26 0.53 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.59 Binding ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.51 Binding ≤ 10μM
ERR1-1-E Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.58 Functional ≤ 10μM
ERR2-1-E Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.58 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 50 0.51 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.56 Functional ≤ 10μM
GPER-1-E G-protein Coupled Estrogen Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 3000 0.39 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 1 0.63 Functional ≤ 10μM
Z80226-1-O MCF7-2A (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80475-2-O SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other Other 0 0.00 Functional ≤ 10μM
Z81068-1-O Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 1 0.63 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) 3.43 4.8 -5.19 2 2 0 40 272.388 0 ↓

Analogs

56544
56544

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Popular Name: Diethylstilbestrol Diethylstilbestrol

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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 3 0.60 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
ERR3-1-E Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.43 Functional ≤ 10μM
ESR1-1-E Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 460 0.44 ADME/T ≤ 10μM
Z80005-2-O 3T3 (Fibroblast Cells) (cluster #2 Of 2), Other Other 2500 0.39 Functional ≤ 10μM
Z80030-2-O ANN-1 (cluster #2 Of 2), Other Other 3000 0.39 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5000 0.37 Functional ≤ 10μM
Z50418-2-O Trypanosoma Brucei (cluster #2 Of 3), Other Other 2800 0.39 ADME/T ≤ 10μM
Z80092-2-O CHO-K1 (Ovarian Cells) (cluster #2 Of 3), Other Other 8500 0.35 ADME/T ≤ 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) 4.30 6.1 -5.38 2 2 0 40 268.356 4 ↓

Analogs

3977992
3977992
3977993
3977993
3977994
3977994
5275870
5275870
11592748
11592748

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Popular Name: Ethinyl Estradiol Ethinyl Estradiol

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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 8 0.52 Binding ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.52 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 570 0.40 ADME/T ≤ 10μM
CP2B6-2-E Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic Eukaryotes 900 0.38 ADME/T ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 3000 0.35 ADME/T ≤ 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) 3.66 5.85 -5.9 2 2 0 40 296.41 0 ↓

Analogs

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Popular Name: PROADIFEN HYDROCHLORIDE PROADIFEN HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4200 0.29 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 17 0.42 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.35 ADME/T ≤ 10μM
Z100491-1-O Sigma 2 Receptor (cluster #1 Of 2), Other Other 1100 0.32 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 2512 0.30 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) 5.65 14.31 -36.22 1 3 1 31 354.514 11 ↓

Analogs

1530707
1530707
1587668
1587668
1602971
1602971
32237065
32237065

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Popular Name: Methadone Methadone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1090 0.36 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 512 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 77 0.43 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.46 ADME/T ≤ 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) 4.25 4 -44.99 1 2 1 21 310.461 7 ↓

Analogs

1587668
1587668
1602971
1602971
32237065
32237065
1530706
1530706

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Popular Name: Methadone Methadone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1090 0.36 Binding ≤ 10μM
OPRK-4-E Kappa Opioid Receptor (cluster #4 Of 6), Eukaryotic Eukaryotes 512 0.38 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.51 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 77 0.43 Binding ≤ 10μM
ADO-2-E Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic Eukaryotes 30 0.46 ADME/T ≤ 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) 4.25 4.37 -28.39 1 2 1 21 310.461 7 ↓

Parameters Provided:

target.name = ADO-2-E
target.type = A10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'ADO-2-E' AND t.atype_fk = 4 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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