UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

26147266
26147266
26164624
26164624
26164630
26164630
34947329
34947329

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Popular Name: (2S,3R,5R,6Z)-3-(acetoxymethyl)-6-(2-hydroxy-2-oxo-ethylidene)-3-methyl-4,4,7-trioxo-4$l^{6}-thia-1- (2S,3R,5R,6Z)-3-(acetoxymethyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 708 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BLAC_STAAU P00807 Beta-lactamase, Staau 180 0.41 Binding ≤ 1μM
BLAC_STAAU P00807 Beta-lactamase, Staau 180 0.41 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) -3.25 -0.38 -99.79 0 10 -2 161 345.285 5 ↓

Analogs

26164624
26164624
26164630
26164630
34947329
34947329
26147258
26147258

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,5S,6Z)-3-(acetoxymethyl)-6-(2-hydroxy-2-oxo-ethylidene)-3-methyl-4,4,7-trioxo-4$l^{6}-thia-1- (2S,3R,5S,6Z)-3-(acetoxymethyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BLAC-1-B Beta-lactamase (cluster #1 Of 1), Bacterial Bacteria 708 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BLAC_STAAU P00807 Beta-lactamase, Staau 180 0.41 Binding ≤ 1μM
BLAC_STAAU P00807 Beta-lactamase, Staau 180 0.41 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) -3.25 0.42 -100.04 0 10 -2 161 345.285 5 ↓

Parameters Provided:

ring.id = 149200
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 = 149200 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=149200&filter.purchasability=annotated

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