UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4044120
4044120
4454624
4454624

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Popular Name: 1-naphthyl-oxo-BLAHcarboxylic 1-naphthyl-oxo-BLAHcarboxylic

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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) 2.64 8.19 -59.7 0 5 -1 70 320.324 2 ↓

Analogs

2145783
2145783
2145784
2145784
2146027
2146027
2146030
2146030
5892420
5892420

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Popular Name: keto(1-naphthyl)BLAHcarboxylic-acid-butyl-ester keto(1-naphthyl)BLAHcarboxylic-a…

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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) 4.69 1.41 -13.32 0 5 0 55 377.44 6 ↓

Analogs

2145783
2145783
2145784
2145784
2146027
2146027
2146030
2146030
5892420
5892420

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Popular Name: keto(1-naphthyl)BLAHcarboxylic-acid-butyl-ester keto(1-naphthyl)BLAHcarboxylic-a…

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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) 4.69 1.71 -20.66 0 5 0 55 377.44 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: keto(1-naphthyl)BLAHcarboxylic-acid-isobutyl-ester keto(1-naphthyl)BLAHcarboxylic-a…

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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) 4.38 1.6 -13.34 0 5 0 55 377.44 5 ↓

Analogs

2145783
2145783
2145784
2145784
2146027
2146027
2146030
2146030
5892420
5892420

Draw Identity 99% 90% 80% 70%

Popular Name: keto(1-naphthyl)BLAHcarboxylic-acid-isobutyl-ester keto(1-naphthyl)BLAHcarboxylic-a…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 4.38 1.93 -20.6 0 5 0 55 377.44 5 ↓

Analogs

5825599
5825599

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Popular Name: keto(1-naphthyl)BLAHcarboxylic-acid-isopropyl-ester keto(1-naphthyl)BLAHcarboxylic-a…

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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) 4.00 1.73 -19.57 0 5 0 55 363.413 4 ↓

Parameters Provided:

ring.id = 146003
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 = 146003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=146003&filter.purchasability=annotated

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