UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-allyl-N-[(4-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(4-fluorophenyl)methy…

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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) 2.17 6.91 -52.02 1 5 -1 74 351.357 5 ↓

Analogs

6557232
6557232

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Popular Name: 1-allyl-N-[(2-fluorophenyl)methyl]-2-hydroxy-4-oxo-quinoline-3-carboxamide 1-allyl-N-[(2-fluorophenyl)methy…

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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) 2.12 6.87 -60.95 1 5 -1 74 351.357 5 ↓

Analogs

5694919
5694919
5737705
5737705

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Popular Name: N-benzyl-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-benzyl-2-hydroxy-1-isopentyl-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) 3.02 8.33 -57.18 1 5 -1 74 363.437 6 ↓

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-hydroxy-1-isopentyl-4-oxo-quinoline-3-carboxamide N-[(2-chlorophenyl)methyl]-2-hyd…

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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) 3.65 8.76 -58.14 1 5 -1 74 397.882 6 ↓

Analogs

5737715
5737715
5737718
5737718

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

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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 11.21 -56.51 1 5 -1 74 377.464 6 ↓

Analogs

5737715
5737715
5737718
5737718

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

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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 11.22 -56.6 1 5 -1 74 377.464 6 ↓

Analogs

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Popular Name: 1-allyl-N-benzyl-6-(diethylsulfamoyl)-N-methyl-4-oxo-quinoline-3-carboxamide 1-allyl-N-benzyl-6-(diethylsulfa…

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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) 1.92 10.88 -35.42 0 7 0 80 467.591 9 ↓

Analogs

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Popular Name: N-[[4-(butanoylamino)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide N-[[4-(butanoylamino)phenyl]meth…

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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) 1.84 7.22 -21.17 3 6 0 91 363.417 6 ↓
Hi High (pH 8-9.5) 3.14 7.05 -57.86 2 6 -1 94 362.409 6 ↓

Analogs

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Popular Name: N-benzyl-1-butyl-4-oxo-quinoline-3-carboxamide N-benzyl-1-butyl-4-oxo-quinoline…

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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) 2.90 11.5 -25.51 1 4 0 51 334.419 6 ↓

Analogs

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Popular Name: N-benzyl-4-oxo-1-pentyl-quinoline-3-carboxamide N-benzyl-4-oxo-1-pentyl-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) 3.40 12.3 -25.53 1 4 0 51 348.446 7 ↓

Analogs

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Popular Name: N-benzyl-1-hexyl-4-oxo-quinoline-3-carboxamide N-benzyl-1-hexyl-4-oxo-quinoline…

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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) 3.91 13.07 -25.63 1 4 0 51 362.473 8 ↓

Analogs

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Popular Name: N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentyl-quinoline-3-carboxamide N-[(4-methoxyphenyl)methyl]-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) 3.46 11.59 -26.42 1 5 0 60 378.472 8 ↓

Analogs

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Popular Name: 4-oxo-1-pentyl-N-[(1S)-1-phenylethyl]quinoline-3-carboxamide 4-oxo-1-pentyl-N-[(1S)-1-phenyle…

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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 71 0.37 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 784 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 784 0.32 Binding ≤ 1μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 784 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) 3.96 13.13 -27.19 1 4 0 51 362.473 7 ↓

Analogs

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Popular Name: 4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]quinoline-3-carboxamide 4-oxo-1-pentyl-N-[(1R)-1-phenyle…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CNR1-1-E Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic Eukaryotes 1154 0.31 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 37 0.39 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 71 0.37 Binding ≤ 10μM
CNR2-1-E Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 17 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 37.1 0.39 Binding ≤ 1μM
CNR1_HUMAN P21554 Cannabinoid CB1 Receptor, Human 1154 0.31 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 37.1 0.39 Binding ≤ 10μM
CNR2_HUMAN P34972 Cannabinoid CB2 Receptor, Human 16.8 0.40 Functional ≤ 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) 3.96 13.13 -27.08 1 4 0 51 362.473 7 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-1-methyl-N-[(1R)-1-methylpropyl]-4-oxo-quinoline-3-carboxamide N-[(2-fluorophenyl)methyl]-1-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) 2.56 11.83 -14.74 0 4 0 42 366.436 5 ↓

Analogs

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Popular Name: N-[(2-fluorophenyl)methyl]-1-methyl-N-[(1S)-1-methylpropyl]-4-oxo-quinoline-3-carboxamide N-[(2-fluorophenyl)methyl]-1-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) 2.56 11.29 -15.46 0 4 0 42 366.436 5 ↓

Analogs

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Popular Name: N-[(2-isobutoxyphenyl)methyl]-N,1-dimethyl-4-oxo-quinoline-3-carboxamide N-[(2-isobutoxyphenyl)methyl]-N,…

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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) 2.36 12.86 -23.3 0 5 0 52 378.472 6 ↓

Analogs

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Popular Name: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-1-methyl-4-oxo-quinoline-3-carboxamide N-[(4-ethylphenyl)methyl]-N-(2-m…

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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) 2.13 10.94 -27.58 0 5 0 52 378.472 7 ↓

Analogs

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Popular Name: N-[(2-ethoxyphenyl)methyl]-N-ethyl-6-methoxy-4-oxo-1H-quinoline-3-carboxamide N-[(2-ethoxyphenyl)methyl]-N-eth…

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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) 1.79 10.2 -25.78 1 6 0 72 380.444 7 ↓
Hi High (pH 8-9.5) 3.09 8.67 -57.81 0 6 -1 75 379.436 7 ↓

Analogs

40176988
40176988

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Popular Name: N-allyl-N-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1H-quinoline-3-carboxamide N-allyl-N-[(4-fluorophenyl)methy…

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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) 2.21 10.77 -22.54 1 4 0 53 350.393 5 ↓

Parameters Provided:

ring.id = 1783
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 = 1783 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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