UCSF
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Analogs

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Popular Name: 10-ethyl-8-(4-pyridyl)isothiazolo[5,4-b]quinolizine-3,4-dione 10-ethyl-8-(4-pyridyl)isothiazol…

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Activity (Go SEA)

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 400 0.39 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 400 0.39 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 8100 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 400 0.39 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 400 0.39 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 8100 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) 2.87 7.55 -24.29 1 5 0 67 323.377 2 ↓
Lo Low (pH 4.5-6) 2.87 7.82 -68.96 2 5 1 68 324.385 2 ↓

Analogs

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Popular Name: 8-(2,6-dimethyl-4-pyridyl)-10-ethyl-isothiazolo[5,4-b]quinolizine-3,4-dione 8-(2,6-dimethyl-4-pyridyl)-10-et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 200 0.38 Binding ≤ 10μM
GYRB-1-B DNA Gyrase Subunit B (cluster #1 Of 1), Bacterial Bacteria 200 0.38 Binding ≤ 10μM
PARC-1-B Topoisomerase IV Subunit A (cluster #1 Of 1), Bacterial Bacteria 6300 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 1μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 1μM
GYRA_ECOLI P0AES4 DNA Gyrase Subunit A, Ecoli 200 0.38 Binding ≤ 10μM
GYRB_ECOLI P0AES6 DNA Gyrase Subunit B, Ecoli 200 0.38 Binding ≤ 10μM
PARC_STAAU P0C1U9 Topoisomerase IV Subunit A, Staau 6300 0.29 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) 3.75 8.76 -23.98 1 5 0 67 351.431 2 ↓
Lo Low (pH 4.5-6) 3.75 9 -62.07 2 5 1 68 352.439 2 ↓

Parameters Provided:

ring.id = 223980
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 223980 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=223980&filter.purchasability=annotated

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