UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 2.42 5.43 -10.7 1 3 0 41 245.322 1 ↓

Analogs

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

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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) 2.42 5.57 -10.97 1 3 0 41 245.322 1 ↓

Analogs

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Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-cyclopentyl-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) 2.00 5.91 -64.12 3 3 1 48 245.346 1 ↓
Hi High (pH 8-9.5) 2.00 5.6 -8.27 2 3 0 46 244.338 1 ↓

Analogs

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Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-cyclopentyl-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) 2.00 5.85 -64.16 3 3 1 48 245.346 1 ↓
Hi High (pH 8-9.5) 2.00 5.52 -7.95 2 3 0 46 244.338 1 ↓

Analogs

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

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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) 3.54 9.25 -59.15 0 4 -1 60 272.324 2 ↓

Analogs

51837095
51837095
51837096
51837096
57705228
57705228
36754919
36754919

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

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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) 2.76 6.65 -49.95 3 4 1 57 275.372 2 ↓
Mid Mid (pH 6-8) 2.76 6.73 -9.39 2 4 0 56 274.364 2 ↓

Analogs

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Popular Name: 1-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclopentanecarbonitrile 1-[6-(trifluoromethoxy)-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) 4.08 8.15 -8.44 0 4 0 53 338.329 3 ↓

Analogs

41968316
41968316
44809230
44809230
44809231
44809231
44809232
44809232
44809233
44809233

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Popular Name: 1-[(4R)-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]cyclopentanecarbonitrile 1-[(4R)-4-methyl-3,4-dihydro-2H-…

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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) 3.22 8.73 -8.02 0 3 0 44 268.36 1 ↓

Analogs

44809230
44809230
44809231
44809231
44809232
44809232
44809233
44809233
44811950
44811950

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Popular Name: 1-[(4S)-4-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]cyclopentanecarbonitrile 1-[(4S)-4-methyl-3,4-dihydro-2H-…

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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) 3.22 8.82 -8.06 0 3 0 44 268.36 1 ↓

Parameters Provided:

ring.id = 129489
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 = 129489 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=129489&filter.purchasability=annotated

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