UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

22063165
22063165

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Popular Name: Gatifloxacin Gatifloxacin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3890 0.28 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 9400 0.26 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.33 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 1200 0.31 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.33 Functional ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.33 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) -0.04 8.97 -101.63 2 7 0 91 375.4 4 ↓
Hi High (pH 8-9.5) -0.04 7.73 -63.01 1 7 -1 87 374.392 4 ↓
Mid Mid (pH 6-8) -2.78 7.72 -78.04 3 7 1 94 376.408 3 ↓

Analogs

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Popular Name: Gatifloxacin Gatifloxacin

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And 49 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3890 0.28 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 9400 0.26 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.33 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 1200 0.31 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.33 Functional ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.33 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
Hi High (pH 8-9.5) -0.04 7.83 -63.43 1 7 -1 87 374.392 4 ↓
Mid Mid (pH 6-8) -0.04 7.05 -52.32 3 7 1 88 376.408 4 ↓
Mid Mid (pH 6-8) -2.78 7.73 -77.5 3 7 1 94 376.408 3 ↓

Analogs

4245675
4245675

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Popular Name: Novobiocin Novobiocin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 100 0.22 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.21 Binding ≤ 10μM
Q7X1P7-1-B ParE (cluster #1 Of 1), Bacterial Bacteria 2030 0.18 Binding ≤ 10μM
Z50185-3-O Staphylococcus Aureus (cluster #3 Of 4), Other Other 125 0.22 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) 3.93 4.17 -59.66 5 13 -1 203 611.624 9 ↓
Lo Low (pH 4.5-6) 3.93 3.05 -27.62 6 13 0 200 612.632 9 ↓
Lo Low (pH 4.5-6) 3.93 3.81 -30.74 6 13 0 200 612.632 9 ↓

Analogs

22059930
22059930
11616796
11616796

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Popular Name: gemifloxacin mesylate gemifloxacin mesylate

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And 12 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 300 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) -0.76 8.21 -103.97 3 9 0 128 389.387 5 ↓
Hi High (pH 8-9.5) -0.76 7.85 -62.36 2 9 -1 126 388.379 5 ↓
Lo Low (pH 4.5-6) -4.30 6.82 -80.57 4 9 1 130 390.395 4 ↓

Analogs

22059926
22059926

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Popular Name: gemifloxacin mesylate gemifloxacin mesylate

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And 8 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.32 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 300 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) -0.76 8.24 -101.68 3 9 0 128 389.387 5 ↓
Hi High (pH 8-9.5) -0.76 7.69 -64.02 2 9 -1 126 388.379 5 ↓
Lo Low (pH 4.5-6) -4.30 6.86 -79.66 4 9 1 130 390.395 4 ↓

Analogs

597112
597112
6385314
6385314
39294843
39294843

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Popular Name: Ciprofloxacin Ciprofloxacin

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And 85 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 500 0.37 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2300 0.33 Binding ≤ 10μM
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.39 Functional ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 2500 0.33 Functional ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3020 0.32 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 30 0.44 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 410 0.37 Binding ≤ 10μM
Z50117-1-O Pseudomonas Aeruginosa (cluster #1 Of 2), Other Other 220 0.39 Functional ≤ 10μM
Z50185-3-O Staphylococcus Aureus (cluster #3 Of 4), Other Other 400 0.37 Functional ≤ 10μM
Z50212-1-O Escherichia Coli (cluster #1 Of 7), Other Other 10 0.47 Functional ≤ 10μM
Z50378-1-O Mycobacterium Intracellulare (cluster #1 Of 1), Other Other 910 0.35 Functional ≤ 10μM
Z50380-1-O Mycobacterium Smegmatis (cluster #1 Of 4), Other Other 1980 0.33 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 9440 0.29 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) -0.70 9.07 -109.14 2 6 0 82 331.347 3 ↓
Hi High (pH 8-9.5) -0.70 7.77 -65.4 1 6 -1 77 330.339 3 ↓
Mid Mid (pH 6-8) -3.45 7.06 -88.49 3 6 1 85 332.355 2 ↓

Analogs

1894
1894

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Popular Name: Norfloxacin Norfloxacin

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And 40 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GYRA-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 600 0.38 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 600 0.38 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 3500 0.33 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 20 0.47 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) -0.69 8.56 -108.13 2 6 0 82 319.336 3 ↓
Hi High (pH 8-9.5) -0.69 7.25 -65.36 1 6 -1 77 318.328 3 ↓
Mid Mid (pH 6-8) -3.43 6.54 -88.24 3 6 1 85 320.344 2 ↓

Parameters Provided:

target.name = GYRA-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 'GYRA-1-B' 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=GYRA-1-B&target.type=B10&filter.purchasability=purchasable

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