UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Nav1.7 blocker 52 Nav1.7 blocker 52

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 300 0.25 Binding ≤ 10μM
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.24 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 5200 0.20 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.24 Binding ≤ 10μM
SCNAA-2-E Sodium Channel Protein Type X Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 2200 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) 4.35 15.81 -15.47 2 9 0 102 516.524 9 ↓

Analogs

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Popular Name: 2-(4-(4-Fluorophenoxy)benzylidene)hydrazinecarboxamide 2-(4-(4-Fluorophenoxy)benzyliden…

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And 5 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.47 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 360 0.45 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) 3.26 4.15 -10.19 3 5 0 77 273.267 4 ↓

Analogs

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Popular Name: DNC004239 DNC004239

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 200 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) 3.91 7.42 -8.11 1 3 0 38 254.264 3 ↓

Analogs

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Popular Name: 5-(4-phenoxyphenyl)-1H-pyrazole 5-(4-phenoxyphenyl)-1H-pyrazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN4A-1-E Sodium Channel Protein Type IV Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.51 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) 3.75 7.4 -6.81 1 3 0 38 236.274 3 ↓

Parameters Provided:

target.name = SCN4A-1-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 'SCN4A-1-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=SCN4A-1-E&target.type=B10&filter.purchasability=purchasable

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