UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Benzarone Benzarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 2800 0.39 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 0.72 -9.64 1 3 0 50 266.296 3 ↓

Analogs

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Popular Name: Morin Morin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q965D5-1-E Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.34 Binding ≤ 10μM
Q965D6-1-E 3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic Eukaryotes 2300 0.36 Binding ≤ 10μM
Q965D7-2-E Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic Eukaryotes 8000 0.32 Binding ≤ 10μM
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 5740 0.33 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) 1.88 -3.61 -12.59 5 7 0 131 302.238 1 ↓
Mid Mid (pH 6-8) 2.14 -3.35 -44.42 4 7 -1 134 301.23 1 ↓

Analogs

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Popular Name: Benzbromarone Benzbromarone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AK1C1-1-E Aldo-keto Reductase Family 1 Member C1 (cluster #1 Of 1), Eukaryotic Eukaryotes 48 0.47 Binding ≤ 10μM
MRP1-1-E Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.34 Binding ≤ 10μM
S22AC-1-E Solute Carrier Family 22 Member 12 (cluster #1 Of 1), Eukaryotic Eukaryotes 35 0.47 Binding ≤ 10μM
CP2C9-1-E Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic Eukaryotes 19 0.49 ADME/T ≤ 10μM
CP2CJ-1-E Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic Eukaryotes 3700 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) 5.70 9.21 -37.09 0 3 -1 53 423.08 3 ↓
Mid Mid (pH 6-8) 5.70 8.44 -7.37 1 3 0 50 424.088 3 ↓

Parameters Provided:

target.name = S22AC-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 'S22AC-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=S22AC-1-E&target.type=B10&filter.purchasability=purchasable

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