UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34589727
34589727
34596901
34596901

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Popular Name: N-[(2E)-2-(6-methoxyindan-1-ylidene)ethyl]propanamide N-[(2E)-2-(6-methoxyindan-1-ylid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 1190 0.46 Binding ≤ 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) 2.45 6.09 -9.42 1 3 0 38 245.322 4 ↓

Analogs

34589727
34589727
34596901
34596901

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Popular Name: N-[(2Z)-2-(6-methoxyindan-1-ylidene)ethyl]propanamide N-[(2Z)-2-(6-methoxyindan-1-ylid…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.70 Binding ≤ 10μM
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 467 0.49 Binding ≤ 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) 2.45 5.86 -12.4 1 3 0 38 245.322 4 ↓

Analogs

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Popular Name: DNC011323 DNC011323

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 4900 0.21 Binding ≤ 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) 8.10 16.96 -14.87 0 4 0 48 516.453 6 ↓

Analogs

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Popular Name: DNC011320 DNC011320

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 6500 0.20 Binding ≤ 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) 6.75 16.63 -20.12 0 7 0 94 492.56 7 ↓

Analogs

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Popular Name: DNC011321 DNC011321

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 5300 0.22 Binding ≤ 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) 7.50 16.5 -14.51 0 4 0 48 482.008 6 ↓

Analogs

16957596
16957596

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Popular Name: DNC011322 DNC011322

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 3200 0.23 Binding ≤ 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) 7.27 16.66 -14.58 0 4 0 48 461.59 6 ↓

Analogs

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Popular Name: DNC011317 DNC011317

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 3800 0.21 Binding ≤ 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) 7.88 2.77 -16.91 0 4 0 47 487.628 7 ↓

Analogs

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Popular Name: DNC011318 DNC011318

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 6000 0.20 Binding ≤ 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) 6.78 16.66 -18.68 0 7 0 94 492.56 7 ↓

Analogs

16957625
16957625

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Popular Name: DNC011319 DNC011319

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NQO2-3-E Quinone Reductase 2 (cluster #3 Of 4), Eukaryotic Eukaryotes 5800 0.22 Binding ≤ 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) 6.82 15.99 -14.57 0 4 0 48 447.563 6 ↓

Parameters Provided:

target.name = NQO2-3-E
target.type = B10
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 'NQO2-3-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=NQO2-3-E&target.type=B10&filter.purchasability=purchasable

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