UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(4-methyl-1-piperidyl)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 3.58 8.67 -36.02 2 4 1 50 324.448 2 ↓
Hi High (pH 8-9.5) 3.58 6.49 -17.5 1 4 0 48 323.44 2 ↓
Lo Low (pH 4.5-6) 3.58 9.66 -88.41 3 4 2 51 325.456 2 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-yl-acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 2.84 7.29 -32.6 2 4 1 50 296.394 2 ↓
Hi High (pH 8-9.5) 2.84 4.94 -16.68 1 4 0 48 295.386 2 ↓
Lo Low (pH 4.5-6) 2.84 8.21 -84.42 3 4 2 51 297.402 2 ↓

Analogs

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Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 2.43 6.2 -37.59 2 4 1 50 270.356 2 ↓
Hi High (pH 8-9.5) 2.43 3.8 -17.79 1 4 0 48 269.348 2 ↓
Lo Low (pH 4.5-6) 2.43 7.35 -84.49 3 4 2 51 271.364 2 ↓

Analogs

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Popular Name: 2-(diethylamino)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide 2-(diethylamino)-N-(2,3-dihydro-…

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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) 3.19 7.72 -32.09 2 4 1 50 298.41 4 ↓
Hi High (pH 8-9.5) 3.19 5.53 -17.39 1 4 0 48 297.402 4 ↓
Lo Low (pH 4.5-6) 3.19 8.72 -82.58 3 4 2 51 299.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(1-piperidyl)acetamide N-(2,3-dihydro-1H-cyclopenta[b]q…

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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) 3.34 8.29 -32.17 2 4 1 50 310.421 2 ↓
Hi High (pH 8-9.5) 3.34 6.11 -15.68 1 4 0 48 309.413 2 ↓
Lo Low (pH 4.5-6) 3.34 9.21 -85.73 3 4 2 51 311.429 2 ↓

Parameters Provided:

ring.id = 412413
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 = 412413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=412413&filter.purchasability=annotated

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