UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(2,5-Dimethyl-pyrrol-1-yl)-2-hydroxy-benzoic acid 4-(2,5-Dimethyl-pyrrol-1-yl)-2-h…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LEF-2-B Anthrax Lethal Factor (cluster #2 Of 2), Bacterial Bacteria 6700 0.43 Binding ≤ 10μM
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.44 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) 2.76 6.08 -47.29 1 4 -1 65 230.243 2 ↓

Analogs

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Popular Name: {[4-(2,5-dimethyl-1H-pyrrol-1-yl)phenyl]thio}acetic acid {[4-(2,5-dimethyl-1H-pyrrol-1-yl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DUS3-1-E Dual Specificity Protein Phosphatase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 2090 0.44 Binding ≤ 10μM
LEF-1-B Anthrax Lethal Factor (cluster #1 Of 2), Bacterial Bacteria 4600 0.42 Binding ≤ 10μM
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.42 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) 2.32 9.44 -43.47 0 3 -1 45 260.338 4 ↓

Analogs

1239425
1239425

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Popular Name: (5Z)-3-(3-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-3-(3-chlorophenyl)-5-[(4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 3000 0.30 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) 3.39 7.99 -13.26 1 5 0 61 407.9 4 ↓

Analogs

1239278
1239278

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Popular Name: (5Z)-3-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one (5Z)-3-(4-chlorophenyl)-5-[(4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 2000 0.31 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) 3.20 8 -12.13 1 5 0 61 407.9 4 ↓

Analogs

4838680
4838680

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Popular Name: (5Z)-5-[(4-hydroxy-3,5-dimethoxy-phenyl)methylene]-3-(4-nitrophenyl)-2-thioxo-thiazolidin-4-one (5Z)-5-[(4-hydroxy-3,5-dimethoxy…

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Vendors

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 700 0.31 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) 2.48 8.31 -14.54 1 8 0 107 418.452 5 ↓
Hi High (pH 8-9.5) 2.48 9.21 -48.35 0 8 -1 109 417.444 5 ↓

Analogs

1198005
1198005
1210232
1210232

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Popular Name: (5Z)-5-(4-hydroxy-3,5-dimethoxy-benzylidene)-2-thioxo-3-[3-(trifluoromethyl)phenyl]thiazolidin-4-one (5Z)-5-(4-hydroxy-3,5-dimethoxy-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9AQH7-1-B DnaC Helicase (cluster #1 Of 1), Bacterial Bacteria 4000 0.26 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) 3.61 0.86 -13.69 1 5 0 60 441.452 5 ↓

Parameters Provided:

target.name = Q9AQH7-1-B
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 'Q9AQH7-1-B' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=Q9AQH7-1-B&target.type=B10&filter.purchasability=purchasable

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