UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (5S)-5-tert-butyl-N-[1-(4-fluorobenzyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-[1-(4-fluoro…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PANC-1-B Pantothenate Synthetase (cluster #1 Of 1), Bacterial Bacteria 150 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) 4.42 9.78 -12.9 1 6 0 73 396.466 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-tert-butyl-N-[1-(4-fluorobenzyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-[1-(4-fluoro…

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PANC-1-B Pantothenate Synthetase (cluster #1 Of 1), Bacterial Bacteria 150 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) 4.42 9.78 -12.89 1 6 0 73 396.466 5 ↓

Analogs

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Popular Name: (5R)-5-tert-butyl-N-[1-(2-methylbenzyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5R)-5-tert-butyl-N-[1-(2-methyl…

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PANC-1-B Pantothenate Synthetase (cluster #1 Of 1), Bacterial Bacteria 120 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) 4.65 10.37 -11.26 1 6 0 73 392.503 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-tert-butyl-N-[1-(2-methylbenzyl)pyrazol-4-yl]-4,5,6,7-tetrahydroindoxazene-3-carboxamide (5S)-5-tert-butyl-N-[1-(2-methyl…

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PANC-1-B Pantothenate Synthetase (cluster #1 Of 1), Bacterial Bacteria 120 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) 4.65 10.37 -11.28 1 6 0 73 392.503 5 ↓

Parameters Provided:

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

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