UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-2-…

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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) 3.98 8.17 -56.4 1 6 -1 83 413.881 6 ↓

Analogs

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Popular Name: N-(5-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(5-chloro-2-methoxy-phenyl)-2-…

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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) 3.45 7.42 -59.89 1 6 -1 83 399.854 5 ↓

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) 2.96 8.12 -56.45 1 7 -1 100 393.419 6 ↓

Analogs

39550213
39550213

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Popular Name: N-(2,4-dichlorophenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(2,4-dichlorophenyl)-2-hydroxy…

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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) 4.07 8.62 -50.98 1 5 -1 74 404.273 4 ↓

Analogs

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Popular Name: N-(4-chloro-2-methoxy-phenyl)-2-hydroxy-1-isobutyl-4-oxo-quinoline-3-carboxamide N-(4-chloro-2-methoxy-phenyl)-2-…

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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) 3.45 7.43 -56.15 1 6 -1 83 399.854 5 ↓

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-N-(3-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-N-(3-methox…

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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) 2.82 6.79 -62.7 1 6 -1 83 365.409 5 ↓

Analogs

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Popular Name: 2-hydroxy-1-isobutyl-4-oxo-N-(2-sulfamoylphenyl)-quinoline-3-carboxamide 2-hydroxy-1-isobutyl-4-oxo-N-(2-…

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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) 1.43 4.51 -59.82 3 8 -1 134 414.463 5 ↓

Analogs

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Popular Name: N-(3-fluorophenyl)-2-hydroxy-4-oxo-1H-quinoline-3-carboxamide N-(3-fluorophenyl)-2-hydroxy-4-o…

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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 5.58 -48.2 2 5 -1 85 297.265 2 ↓

Analogs

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Popular Name: 1-butyl-N-(4-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 1-butyl-N-(4-methoxyphenyl)-4-ox…

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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) 3.25 10.61 -29.78 1 5 0 60 350.418 6 ↓

Analogs

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Popular Name: N-(4-methoxyphenyl)-4-oxo-1-pentyl-quinoline-3-carboxamide N-(4-methoxyphenyl)-4-oxo-1-pent…

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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) 3.76 11.39 -29.82 1 5 0 60 364.445 7 ↓

Analogs

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Popular Name: 1-hexyl-N-(4-methoxyphenyl)-4-oxo-quinoline-3-carboxamide 1-hexyl-N-(4-methoxyphenyl)-4-ox…

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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) 4.26 12.17 -29.91 1 5 0 60 378.472 8 ↓

Analogs

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Popular Name: N-(3,4-dichlorophenyl)-4-oxo-1-pentyl-quinoline-3-carboxamide N-(3,4-dichlorophenyl)-4-oxo-1-p…

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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) 4.99 13.07 -29.6 1 4 0 51 403.309 6 ↓

Analogs

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Popular Name: N-(4-cyanophenyl)-4-oxo-1-pentyl-quinoline-3-carboxamide N-(4-cyanophenyl)-4-oxo-1-pentyl…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 772 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 772 0.32 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 772 0.32 Binding ≤ 10μM

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) 3.46 12.5 -29.83 1 5 0 75 359.429 6 ↓

Analogs

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Popular Name: VX-770 VX-770

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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) 4.78 9.62 -15.78 3 5 0 82 392.499 4 ↓

Analogs

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Popular Name: N-[3-(2-methylallyloxy)phenyl]-4-oxo-1H-quinoline-3-carboxamide N-[3-(2-methylallyloxy)phenyl]-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) 2.75 8.25 -16.6 2 5 0 71 334.375 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-propoxy-phenyl)-4-oxo-1H-quinoline-3-carboxamide N-(3-chloro-4-propoxy-phenyl)-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) 3.07 8.21 -15.39 2 5 0 71 356.809 5 ↓

Analogs

55641953
55641953

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Popular Name: N-[4-[(1S)-1-methylpropoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide N-[4-[(1S)-1-methylpropoxy]pheny…

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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) 2.82 8.27 -14.98 2 5 0 71 336.391 5 ↓

Analogs

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Popular Name: S-[3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] S-[3-[(4-oxo-1H-quinoline-3-carb…

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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) 1.83 7.31 -20.86 2 6 0 82 367.43 4 ↓

Analogs

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Popular Name: N-(4-carbamoyl-3-fluoro-phenyl)-4-oxo-1H-quinoline-3-carboxamide N-(4-carbamoyl-3-fluoro-phenyl)-…

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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) 0.44 3.5 -21.05 4 6 0 105 325.299 3 ↓

Analogs

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Popular Name: 8-fluoro-4-hydroxy-N-methyl-N-phenyl-quinoline-3-carboxamide 8-fluoro-4-hydroxy-N-methyl-N-ph…

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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) 1.89 7.72 -13.91 1 4 0 53 296.301 2 ↓
Mid Mid (pH 6-8) 3.19 7.19 -51.15 0 4 -1 56 295.293 2 ↓

Analogs

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Popular Name: N-(5-acetamido-2-methoxy-phenyl)-8-fluoro-4-hydroxy-quinoline-3-carboxamide N-(5-acetamido-2-methoxy-phenyl)…

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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) 0.84 5.02 -17.94 3 7 0 100 369.352 4 ↓
Mid Mid (pH 6-8) 2.15 4.75 -52.83 2 7 -1 103 368.344 4 ↓

Analogs

36356933
36356933
40176986
40176986
40177013
40177013

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Popular Name: 8-fluoro-4-hydroxy-N-(4-sulfamoylphenyl)quinoline-3-carboxamide 8-fluoro-4-hydroxy-N-(4-sulfamoy…

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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) 0.34 1.67 -17.64 4 7 0 122 361.354 3 ↓
Mid Mid (pH 6-8) 1.64 1.4 -52.74 3 7 -1 125 360.346 3 ↓

Analogs

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Popular Name: 8-fluoro-4-hydroxy-N-(3,4,5-trimethoxyphenyl)quinoline-3-carboxamide 8-fluoro-4-hydroxy-N-(3,4,5-trim…

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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) 1.27 5.87 -14.78 2 7 0 90 372.352 5 ↓
Mid Mid (pH 6-8) 2.57 5.58 -50.17 1 7 -1 93 371.344 5 ↓

Analogs

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Popular Name: N-(2-carbamoylphenyl)-8-fluoro-4-hydroxy-quinoline-3-carboxamide N-(2-carbamoylphenyl)-8-fluoro-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) 0.41 3.98 -19.8 4 6 0 105 325.299 3 ↓
Mid Mid (pH 6-8) 1.71 3.65 -57.02 3 6 -1 108 324.291 3 ↓

Analogs

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Popular Name: N-(3-acetamidophenyl)-8-fluoro-4-hydroxy-quinoline-3-carboxamide N-(3-acetamidophenyl)-8-fluoro-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) 0.84 5.64 -19.39 3 6 0 91 339.326 3 ↓
Mid Mid (pH 6-8) 2.14 5.35 -57.68 2 6 -1 94 338.318 3 ↓

Parameters Provided:

ring.id = 1991
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 = 1991 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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