UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: cyclohexyl-[(4R)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methanone cyclohexyl-[(4R)-4-hydroxy-3,4-d…

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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) 2.92 6.01 -10.21 1 3 0 41 259.349 1 ↓

Analogs

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Popular Name: cyclohexyl-[(4S)-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methanone cyclohexyl-[(4S)-4-hydroxy-3,4-d…

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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) 2.92 6.17 -10.5 1 3 0 41 259.349 1 ↓

Analogs

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Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-cyclohexyl-methanone [(3S)-3-amino-3,4-dihydro-2H-qui…

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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) 2.50 6.5 -64.25 3 3 1 48 259.373 1 ↓
Hi High (pH 8-9.5) 2.50 6.17 -8.02 2 3 0 46 258.365 1 ↓

Analogs

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Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-cyclohexyl-methanone [(3R)-3-amino-3,4-dihydro-2H-qui…

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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) 2.50 6.37 -64.43 3 3 1 48 259.373 1 ↓
Hi High (pH 8-9.5) 2.50 6.04 -7.7 2 3 0 46 258.365 1 ↓

Analogs

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Popular Name: 1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic 1-(cyclohexanecarbonyl)-3,4-dihy…

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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) 4.05 9.85 -58.51 0 4 -1 60 286.351 2 ↓

Analogs

36754919
36754919

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Popular Name: (1-aminocyclohexyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone (1-aminocyclohexyl)-(8-methoxy-3…

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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) 3.27 7.21 -49.67 3 4 1 57 289.399 2 ↓
Mid Mid (pH 6-8) 3.27 6.87 -7.45 2 4 0 56 288.391 2 ↓

Analogs

36754919
36754919

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Popular Name: (4-aminocyclohexyl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone (4-aminocyclohexyl)-(8-methoxy-3…

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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) 2.06 7.31 -53.34 3 4 1 57 289.399 2 ↓

Parameters Provided:

ring.id = 34745
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 = 34745 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=34745&filter.purchasability=annotated

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