UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37986507
37986507

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Popular Name: (8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(6-methyl-2-pyridyl)methanone (8-methoxy-3,4-dihydro-2H-quinol…

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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) 2.48 9.38 -11.02 0 4 0 42 282.343 2 ↓

Analogs

40133756
40133756
49675161
49675161
35268811
35268811
1113895
1113895

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Popular Name: 6-(3,4-dihydro-2H-quinoline-1-carbonyl)pyridine-2-carboxylic 6-(3,4-dihydro-2H-quinoline-1-ca…

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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 8.57 -47.51 0 5 -1 73 281.291 2 ↓

Analogs

24228682
24228682

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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) 2.48 9.16 -9.5 0 5 0 60 310.353 3 ↓

Analogs

24228682
24228682

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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) 2.48 9.24 -9.47 0 5 0 60 310.353 3 ↓

Analogs

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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) 2.55 8.64 -11.41 0 5 0 60 332.306 3 ↓

Analogs

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Popular Name: (6-amino-3,4-dihydro-2H-quinolin-1-yl)-(3-hydroxy-2-pyridyl)methanone (6-amino-3,4-dihydro-2H-quinolin…

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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) 1.58 4.57 -42.9 3 5 0 84 269.304 1 ↓
Hi High (pH 8-9.5) 1.58 5.21 -57.09 2 5 -1 82 268.296 1 ↓
Mid Mid (pH 6-8) 1.58 4.2 -13.29 3 5 0 79 269.304 1 ↓

Analogs

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Popular Name: 6-[(3S)-3-amino-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-3-carbonitrile 6-[(3S)-3-amino-3,4-dihydro-2H-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) 0.52 5.64 -59.79 3 5 1 85 279.323 1 ↓
Hi High (pH 8-9.5) 0.52 5.31 -9.62 2 5 0 83 278.315 1 ↓

Analogs

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Popular Name: 6-[(3R)-3-amino-3,4-dihydro-2H-quinoline-1-carbonyl]pyridine-3-carbonitrile 6-[(3R)-3-amino-3,4-dihydro-2H-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) 0.52 5.56 -59.85 3 5 1 85 279.323 1 ↓
Hi High (pH 8-9.5) 0.52 5.23 -9.5 2 5 0 83 278.315 1 ↓

Analogs

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Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(5-bromo-2-pyridyl)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) 1.74 5.83 -54.93 3 4 1 61 333.209 1 ↓
Hi High (pH 8-9.5) 1.74 5.51 -7.01 2 4 0 59 332.201 1 ↓

Analogs

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Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(5-bromo-2-pyridyl)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) 1.74 5.76 -54.83 3 4 1 61 333.209 1 ↓
Hi High (pH 8-9.5) 1.74 5.44 -7.01 2 4 0 59 332.201 1 ↓

Analogs

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Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(3-hydroxy-2-pyridyl)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) 0.88 3.67 -58.18 4 5 1 81 270.312 1 ↓
Hi High (pH 8-9.5) 0.88 3.95 -39.6 3 5 0 84 269.304 1 ↓
Hi High (pH 8-9.5) 0.88 4.35 -54.81 2 5 -1 82 268.296 1 ↓

Analogs

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Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(3-hydroxy-2-pyridyl)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) 0.88 3.57 -59.43 4 5 1 81 270.312 1 ↓
Hi High (pH 8-9.5) 0.88 4.26 -55.27 2 5 -1 82 268.296 1 ↓
Hi High (pH 8-9.5) 0.88 3.62 -40.34 3 5 0 84 269.304 1 ↓

Analogs

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Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(2-pyridyl)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) 0.76 5.24 -56.62 3 4 1 61 254.313 1 ↓
Hi High (pH 8-9.5) 0.76 4.92 -9.98 2 4 0 59 253.305 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(2-pyridyl)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) 0.76 5.16 -56.57 3 4 1 61 254.313 1 ↓
Hi High (pH 8-9.5) 0.76 4.85 -9.96 2 4 0 59 253.305 1 ↓

Analogs

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Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(6-methyl-2-pyridyl)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) 0.81 5.8 -56.3 3 4 1 61 268.34 1 ↓
Hi High (pH 8-9.5) 0.81 5.47 -9.68 2 4 0 59 267.332 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(6-methyl-2-pyridyl)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) 0.81 5.77 -55.94 3 4 1 61 268.34 1 ↓
Hi High (pH 8-9.5) 0.81 5.44 -9.89 2 4 0 59 267.332 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(3-methyl-2-pyridyl)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) 1.54 4.9 -59.8 3 4 1 61 268.34 1 ↓
Hi High (pH 8-9.5) 1.54 4.58 -11.49 2 4 0 59 267.332 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S)-3-amino-3,4-dihydro-2H-quinolin-1-yl]-(3-methyl-2-pyridyl)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) 1.54 4.83 -58.39 3 4 1 61 268.34 1 ↓
Hi High (pH 8-9.5) 1.54 4.5 -11.11 2 4 0 59 267.332 1 ↓

Analogs

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Popular Name: (6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(6-methyl-2-pyridyl)methanone (6-fluoro-3,4-dihydro-2H-quinoli…

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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) 2.61 8.61 -9.15 0 3 0 33 270.307 1 ↓

Analogs

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Popular Name: 1-(pyridine-2-carbonyl)-3,4-dihydro-2H-quinoline-6-carboxylic 1-(pyridine-2-carbonyl)-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) 2.30 8.47 -58.95 0 5 -1 73 281.291 2 ↓

Analogs

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Popular Name: (5,7-difluoro-3,4-dihydro-2H-quinolin-1-yl)-(2-pyridyl)methanone (5,7-difluoro-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) 2.64 8.03 -8.84 0 3 0 33 274.27 1 ↓

Analogs

41968218
41968218
37979354
37979354
37979479
37979479

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Popular Name: (4-chloro-2-pyridyl)-[(4R)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (4-chloro-2-pyridyl)-[(4R)-4-met…

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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) 3.51 8.89 -9.45 0 3 0 33 286.762 1 ↓

Analogs

41968217
41968217
37979354
37979354
37979479
37979479

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Popular Name: (4-chloro-2-pyridyl)-[(4S)-4-methyl-3,4-dihydro-2H-quinolin-1-yl]methanone (4-chloro-2-pyridyl)-[(4S)-4-met…

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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) 3.51 8.96 -9.4 0 3 0 33 286.762 1 ↓

Parameters Provided:

ring.id = 110807
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 = 110807 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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