UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-(2',4'-Bis(trifluoromethyl)-[1,1'-biphenyl]-3-yl)-5-methyl-1H-pyrazole-3-carboxamide 1-(2',4'-Bis(trifluoromethyl)-[1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 426 0.31 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 9000 0.24 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) 4.64 8.16 -11.02 2 4 0 61 413.321 5 ↓

Analogs

1147624
1147624

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Popular Name: (3S)-1-(4-chlorobenzyl)-3-[2-(2-furyl)-2-keto-ethyl]-3-hydroxy-oxindole (3S)-1-(4-chlorobenzyl)-3-[2-(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.34 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) 3.32 0.96 -13.44 1 5 0 70 381.815 5 ↓

Analogs

1147622
1147622

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Popular Name: (3R)-1-(4-chlorobenzyl)-3-[2-(2-furyl)-2-keto-ethyl]-3-hydroxy-oxindole (3R)-1-(4-chlorobenzyl)-3-[2-(2-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.34 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) 3.32 0.84 -13.75 1 5 0 70 381.815 5 ↓

Analogs

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Popular Name: 1-(4-chlorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one 1-(4-chlorobenzyl)-3-hydroxy-3-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.35 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) 3.96 -0.33 -12.91 1 4 0 57 397.883 5 ↓

Analogs

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Popular Name: 1-(4-chlorobenzyl)-3-hydroxy-3-[2-oxo-2-(2-thienyl)ethyl]-1,3-dihydro-2H-indol-2-one 1-(4-chlorobenzyl)-3-hydroxy-3-[…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.35 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) 3.96 -0.44 -13.48 1 4 0 57 397.883 5 ↓

Analogs

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Popular Name: XEN 907 XEN 907

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 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) 4.49 9.21 -11.18 0 5 0 48 351.402 4 ↓

Analogs

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Popular Name: XEN 907 XEN 907

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 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) 4.49 9.2 -9.33 0 5 0 48 351.402 4 ↓

Analogs

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Popular Name: N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide N-[3-[[6-(3,4-dihydro-1H-isoquin…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2500 0.29 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) 3.16 11.28 -13.75 2 6 0 70 359.433 4 ↓
Mid Mid (pH 6-8) 3.16 10.85 -34.08 3 6 1 71 360.441 4 ↓
Mid Mid (pH 6-8) 3.16 11.62 -38.68 3 6 1 71 360.441 4 ↓

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: A-803467 A-803467

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3000 0.31 Binding ≤ 10μM
AA2AR-2-E Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7000 0.29 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 9490 0.28 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2450 0.31 Binding ≤ 10μM
SCN5A-1-E Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7440 0.29 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6740 0.29 Binding ≤ 10μM
SCNAA-1-E Sodium Channel Protein Type X Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 8 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) 4.72 7.39 -10.41 1 5 0 61 357.793 5 ↓

Analogs

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

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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: Fugu poison Fugu poison

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SCN2A-2-E Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 4 0.53 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.52 Binding ≤ 10μM
SCN2A-3-E Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 14 0.50 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) -4.42 -15.04 -31.58 10 11 1 192 320.278 1 ↓

Analogs

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Popular Name: Tetracaine hydrochloride Tetracaine hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNGA1-1-E CGMP-gated Cation Channel Alpha 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 6800 0.38 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN8A-2-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 3400 0.40 Binding ≤ 10μM
SCN9A-1-E Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 7510 0.38 Binding ≤ 10μM
SCN1A-2-E Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.47 Functional ≤ 10μM
SCN2A-3-E Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 400 0.47 Functional ≤ 10μM
SCN3A-2-E Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.47 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 8.62 -37.54 2 4 1 43 265.377 9 ↓

Parameters Provided:

target.name = SCN9A-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 'SCN9A-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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