UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

538273
538273
22056311
22056311
22056381
22056381

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Popular Name: Ofloxacin Ofloxacin

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Vendors

And 51 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 2850 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 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) -0.26 10.08 -92.39 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -0.26 7.74 -63.35 0 7 -1 78 360.365 2 ↓
Mid Mid (pH 6-8) -3.01 8.22 -73.63 2 7 1 82 362.381 1 ↓

Analogs

22056311
22056311
22056381
22056381
537891
537891

Draw Identity 99% 90% 80% 70%

Popular Name: Levofloxacin Levofloxacin

Find On: PubMed — Wikipedia — Google

Vendors

And 69 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 2850 0.30 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 3040 0.30 Binding ≤ 10μM
C3SLN2-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Q47245-1-B DNA Gyrase Subunit A (cluster #1 Of 1), Bacterial Bacteria 1500 0.31 Binding ≤ 10μM
Z50380-2-O Mycobacterium Smegmatis (cluster #2 Of 4), Other Other 3130 0.30 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) -0.26 9.75 -92.26 1 7 0 79 361.373 2 ↓
Mid Mid (pH 6-8) -3.01 7.88 -73.44 2 7 1 82 362.381 1 ↓
Mid Mid (pH 6-8) -0.26 7.41 -63.01 0 7 -1 78 360.365 2 ↓

Parameters Provided:

annotation.name = Q47245_ECOLX
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 'Q47245\\_ECOLX' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Q47245_ECOLX&filter.purchasability=purchasable

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