UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12000248
12000248

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Popular Name: (6S)-N-(2-methoxyethyl)-11-methyl-9-oxo-6-(2-thienyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1 (6S)-N-(2-methoxyethyl)-11-methy…

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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) 4.52 0.71 -21.3 1 5 0 60 494.56 6 ↓

Analogs

12000244
12000244

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Popular Name: (6R)-N-(2-methoxyethyl)-11-methyl-9-oxo-6-(2-thienyl)-2-(trifluoromethyl)-6,7-dihydropyrido[2,1-d][1 (6R)-N-(2-methoxyethyl)-11-methy…

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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) 4.52 0.27 -19.84 1 5 0 60 494.56 6 ↓

Analogs

12021458
12021458

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Popular Name: methyl methyl

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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) 3.93 -0.29 -23.53 1 6 0 77 489.018 6 ↓

Analogs

12021453
12021453

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Popular Name: methyl methyl

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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) 3.93 -0.48 -22.72 1 6 0 77 489.018 6 ↓

Analogs

12025857
12025857

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Popular Name: (6S)-3-chloro-N-(2-hydroxyethyl)-N-isopropyl-11-methyl-9-oxo-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][ (6S)-3-chloro-N-(2-hydroxyethyl)…

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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) 3.92 -1.67 -20.74 1 5 0 63 489.062 5 ↓

Analogs

12025850
12025850

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Popular Name: (6R)-3-chloro-N-(2-hydroxyethyl)-N-isopropyl-11-methyl-9-oxo-6-(2-thienyl)-6,7-dihydropyrido[2,1-d][ (6R)-3-chloro-N-(2-hydroxyethyl)…

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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) 3.92 -1.88 -22.76 1 5 0 63 489.062 5 ↓

Parameters Provided:

ring.id = 70221
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 = 70221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70221&filter.purchasability=annotated

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