UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12504304
12504304

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Popular Name: 3-Phosphoshikimic acid 3-Phosphoshikimic acid

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 7000 0.45 Binding ≤ 10μM
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 8000 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) -2.24 -2.09 -215.99 2 8 -3 153 251.107 3 ↓
Mid Mid (pH 6-8) -2.24 -3.32 -113.31 3 8 -2 150 252.115 3 ↓
Lo Low (pH 4.5-6) -2.24 -5.32 -56.42 4 8 -1 147 253.123 3 ↓

Analogs

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Popular Name: (2E)-2-[(4-diethylaminophenyl)methylene]-6,7-dihydroxy-benzofuran-3-one (2E)-2-[(4-diethylaminophenyl)me…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-1-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #1 Of 2), Bacterial Bacteria 650 0.36 Binding ≤ 10μM
AROC-1-B Chorismate Synthase (cluster #1 Of 1), Bacterial Bacteria 8500 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) 3.33 5.79 -11.94 2 5 0 74 325.364 4 ↓

Analogs

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Popular Name: Glyphosate Glyphosate

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And 24 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-2-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #2 Of 2), Bacterial Bacteria 2000 0.80 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) -2.84 -0.07 -110.02 2 6 -2 120 167.057 4 ↓
Lo Low (pH 4.5-6) -2.84 -1.18 -47.65 3 6 -1 117 168.065 4 ↓

Analogs

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Popular Name: N-Nitroso-glyphosate N-Nitroso-glyphosate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AROA-2-B 5-enolpyruvylshikimate-3-phosphate Synthase (cluster #2 Of 2), Bacterial Bacteria 2200 0.66 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) -2.80 -0.24 -198.42 0 8 -3 136 195.047 5 ↓
Mid Mid (pH 6-8) -2.80 -1.34 -99.06 1 8 -2 133 196.055 5 ↓

Parameters Provided:

annotation.name = AROA_ECOLI
anotation.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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'AROA\\_ECOLI' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?annotation.name=AROA_ECOLI&filter.purchasability=purchasable

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