UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-methoxyphenyl)quinoline-8-carboxamide N-(4-methoxyphenyl)quinoline-8-c…

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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) 2.84 6.61 -17.27 1 4 0 51 278.311 3 ↓

Analogs

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Popular Name: N-phenylquinoline-8-carboxamide N-phenylquinoline-8-carboxamide

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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) 2.79 7.3 -16.88 1 3 0 42 248.285 2 ↓

Analogs

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Popular Name: N-[2-(trifluoromethyl)phenyl]quinoline-8-carboxamide N-[2-(trifluoromethyl)phenyl]qui…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 6600 0.32 Functional ≤ 10μM
Z81072-6-O Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other Other 5200 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 5200 0.32 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 6600 0.32 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) 3.63 8.57 -14.79 1 3 0 42 316.282 3 ↓

Analogs

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Popular Name: 7-methyl-N-[4-(trifluoromethyl)phenyl]quinoline-8-carboxamide 7-methyl-N-[4-(trifluoromethyl)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) 4.08 8.4 -14.84 1 3 0 42 330.309 3 ↓

Analogs

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Popular Name: N-(4-acetamidophenyl)-6-chloro-quinoline-8-carboxamide N-(4-acetamidophenyl)-6-chloro-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) 2.63 6.73 -18.07 2 5 0 71 339.782 3 ↓

Analogs

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Popular Name: 6-chloro-N-(2-chlorophenyl)quinoline-8-carboxamide 6-chloro-N-(2-chlorophenyl)quino…

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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) 4.04 8.46 -11.6 1 3 0 42 317.175 2 ↓

Analogs

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Popular Name: 6-chloro-N-(2-fluoro-5-methyl-phenyl)quinoline-8-carboxamide 6-chloro-N-(2-fluoro-5-methyl-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) 3.96 8.61 -12.18 1 3 0 42 314.747 2 ↓

Analogs

8130637
8130637

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Popular Name: N-[4-(aminomethyl)phenyl]quinoline-8-carboxamide N-[4-(aminomethyl)phenyl]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) 1.97 5.35 -55.49 4 4 1 70 278.335 3 ↓
Hi High (pH 8-9.5) 1.97 4.95 -16.71 3 4 0 68 277.327 3 ↓

Analogs

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Popular Name: N-[3-(aminomethyl)phenyl]quinoline-8-carboxamide N-[3-(aminomethyl)phenyl]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) 1.94 5.35 -62.31 4 4 1 70 278.335 3 ↓
Hi High (pH 8-9.5) 1.94 4.95 -16.83 3 4 0 68 277.327 3 ↓

Analogs

8073881
8073881

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Popular Name: N-(3-aminophenyl)quinoline-8-carboxamide N-(3-aminophenyl)quinoline-8-car…

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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 5.19 -17.18 3 4 0 68 263.3 2 ↓

Analogs

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Popular Name: N-(2-aminophenyl)quinoline-8-carboxamide N-(2-aminophenyl)quinoline-8-car…

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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) 2.22 5.49 -17.54 3 4 0 68 263.3 2 ↓

Analogs

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Popular Name: N-(2-amino-4-chloro-phenyl)quinoline-8-carboxamide N-(2-amino-4-chloro-phenyl)quino…

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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) 2.87 6 -16.45 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: N-(5-amino-2-methyl-phenyl)quinoline-8-carboxamide N-(5-amino-2-methyl-phenyl)quino…

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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) 2.24 6.09 -17.21 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(4-aminophenyl)quinoline-8-carboxamide N-(4-aminophenyl)quinoline-8-car…

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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) 1.86 5.19 -17.54 3 4 0 68 263.3 2 ↓

Analogs

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Popular Name: N-(4-amino-2-methyl-phenyl)quinoline-8-carboxamide N-(4-amino-2-methyl-phenyl)quino…

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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) 2.24 6.07 -17.7 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(5-amino-2-fluoro-phenyl)quinoline-8-carboxamide N-(5-amino-2-fluoro-phenyl)quino…

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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) 1.95 5.31 -15.51 3 4 0 68 281.29 2 ↓

Analogs

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Popular Name: N-(2-amino-4-fluoro-phenyl)quinoline-8-carboxamide N-(2-amino-4-fluoro-phenyl)quino…

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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 5.55 -16.9 3 4 0 68 281.29 2 ↓

Analogs

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Popular Name: N-(3-amino-4-fluoro-phenyl)quinoline-8-carboxamide N-(3-amino-4-fluoro-phenyl)quino…

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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 5.28 -16.59 3 4 0 68 281.29 2 ↓

Analogs

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Popular Name: N-(2-amino-5-chloro-phenyl)quinoline-8-carboxamide N-(2-amino-5-chloro-phenyl)quino…

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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) 2.87 6 -18.6 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: N-(3-amino-4-chloro-phenyl)quinoline-8-carboxamide N-(3-amino-4-chloro-phenyl)quino…

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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) 2.87 5.78 -15.93 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: N-(4-amino-2-chloro-phenyl)quinoline-8-carboxamide N-(4-amino-2-chloro-phenyl)quino…

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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) 2.47 5.83 -14.9 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: N-(3-amino-2-methyl-phenyl)quinoline-8-carboxamide N-(3-amino-2-methyl-phenyl)quino…

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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) 2.62 6.19 -17.76 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(3-amino-4-methyl-phenyl)quinoline-8-carboxamide N-(3-amino-4-methyl-phenyl)quino…

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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 5.97 -17.25 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(4-aminophenyl)-N-methyl-quinoline-8-carboxamide N-(4-aminophenyl)-N-methyl-quino…

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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) 2.11 6.11 -18.38 2 4 0 59 277.327 2 ↓

Analogs

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Popular Name: N-(2-amino-4-bromo-phenyl)quinoline-8-carboxamide N-(2-amino-4-bromo-phenyl)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) 3.00 6.12 -16.41 3 4 0 68 342.196 2 ↓

Analogs

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Popular Name: N-(2-amino-6-methyl-phenyl)quinoline-8-carboxamide N-(2-amino-6-methyl-phenyl)quino…

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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) 2.62 6.15 -16.45 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(2-amino-4-methyl-phenyl)quinoline-8-carboxamide N-(2-amino-4-methyl-phenyl)quino…

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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 6.16 -17.67 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(5-amino-2-chloro-phenyl)quinoline-8-carboxamide N-(5-amino-2-chloro-phenyl)quino…

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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) 2.47 5.84 -14.87 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: N-(4-amino-2-bromo-phenyl)quinoline-8-carboxamide N-(4-amino-2-bromo-phenyl)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) 2.60 5.96 -14.78 3 4 0 68 342.196 2 ↓

Analogs

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Popular Name: N-(3-aminophenyl)-N-methyl-quinoline-8-carboxamide N-(3-aminophenyl)-N-methyl-quino…

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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) 2.08 6.11 -18.47 2 4 0 59 277.327 2 ↓

Analogs

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Popular Name: N-(4-amino-2-fluoro-phenyl)quinoline-8-carboxamide N-(4-amino-2-fluoro-phenyl)quino…

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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) 1.95 5.3 -15.38 3 4 0 68 281.29 2 ↓

Analogs

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Popular Name: N-(4-amino-3-methyl-phenyl)quinoline-8-carboxamide N-(4-amino-3-methyl-phenyl)quino…

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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 5.96 -17.79 3 4 0 68 277.327 2 ↓

Analogs

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Popular Name: N-(2-aminophenyl)-N-methyl-quinoline-8-carboxamide N-(2-aminophenyl)-N-methyl-quino…

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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) 2.46 6.93 -17.88 2 4 0 59 277.327 2 ↓

Analogs

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Popular Name: N-(2-amino-6-chloro-phenyl)quinoline-8-carboxamide N-(2-amino-6-chloro-phenyl)quino…

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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) 2.85 6.22 -16.87 3 4 0 68 297.745 2 ↓

Analogs

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Popular Name: 5-chloro-N-[4-(isobutylcarbamoyl)-2-methyl-phenyl]quinoline-8-carboxamide 5-chloro-N-[4-(isobutylcarbamoyl…

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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) 4.41 9.26 -16.65 2 5 0 71 395.89 5 ↓

Analogs

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Popular Name: 6-chloro-N-(4-fluoro-3-nitro-phenyl)quinoline-8-carboxamide 6-chloro-N-(4-fluoro-3-nitro-phe…

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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) 3.47 8.56 -21.68 1 6 0 88 345.717 3 ↓

Analogs

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Popular Name: N-(3-acetamido-4-methoxy-phenyl)-6-chloro-quinoline-8-carboxamide N-(3-acetamido-4-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) 2.62 6.12 -16.85 2 6 0 80 369.808 4 ↓

Analogs

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Popular Name: 6-chloro-N-(2-hydroxy-4-methyl-phenyl)quinoline-8-carboxamide 6-chloro-N-(2-hydroxy-4-methyl-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) 3.57 5.77 -13.14 2 4 0 62 312.756 2 ↓

Analogs

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Popular Name: N-(2-acetamido-5-methoxy-phenyl)quinoline-8-carboxamide N-(2-acetamido-5-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) 1.99 5.82 -23.46 2 6 0 80 335.363 4 ↓

Analogs

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Popular Name: 6-chloro-N-[4-(ureidomethyl)phenyl]quinoline-8-carboxamide 6-chloro-N-[4-(ureidomethyl)phen…

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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) 2.25 4.04 -18.39 4 6 0 97 354.797 4 ↓

Analogs

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Popular Name: 5-chloro-N-[4-(ureidomethyl)phenyl]quinoline-8-carboxamide 5-chloro-N-[4-(ureidomethyl)phen…

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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 3.96 -19.08 4 6 0 97 354.797 4 ↓

Analogs

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Popular Name: 5-chloro-N-(4-ethyl-3-sulfamoyl-phenyl)quinoline-8-carboxamide 5-chloro-N-(4-ethyl-3-sulfamoyl-…

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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 4.1 -25.43 3 6 0 102 389.864 4 ↓

Analogs

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Popular Name: N-[3-(butanoylamino)-2-methyl-phenyl]-5-chloro-quinoline-8-carboxamide N-[3-(butanoylamino)-2-methyl-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) 4.69 9.29 -20.76 2 5 0 71 381.863 5 ↓

Analogs

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Popular Name: N-(3-fluoro-4-hydroxy-phenyl)quinoline-8-carboxamide N-(3-fluoro-4-hydroxy-phenyl)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) 2.66 4.53 -20.63 2 4 0 62 282.274 2 ↓
Hi High (pH 8-9.5) 2.66 5.29 -63.82 1 4 -1 65 281.266 2 ↓

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Popular Name: N-[4-(hydroxymethyl)phenyl]quinoline-8-carboxamide N-[4-(hydroxymethyl)phenyl]quino…

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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 4.65 -19.38 2 4 0 62 278.311 3 ↓

Analogs

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Popular Name: N-(3-hydroxy-2-methyl-phenyl)quinoline-8-carboxamide N-(3-hydroxy-2-methyl-phenyl)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) 3.13 5.39 -16.84 2 4 0 62 278.311 2 ↓

Analogs

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Popular Name: N-(3-hydroxy-4-methyl-phenyl)quinoline-8-carboxamide N-(3-hydroxy-4-methyl-phenyl)qui…

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Activity (Go SEA)

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) 3.15 5.22 -19.99 2 4 0 62 278.311 2 ↓

Analogs

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Popular Name: N-(2-fluoro-4-hydroxy-phenyl)quinoline-8-carboxamide N-(2-fluoro-4-hydroxy-phenyl)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) 2.40 4.56 -15.52 2 4 0 62 282.274 2 ↓

Analogs

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Popular Name: N-(4-chloro-3-hydroxy-phenyl)quinoline-8-carboxamide N-(4-chloro-3-hydroxy-phenyl)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) 3.17 5.02 -17.94 2 4 0 62 298.729 2 ↓
Hi High (pH 8-9.5) 3.17 5.78 -66.61 1 4 -1 65 297.721 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-chloro-4-hydroxy-phenyl)quinoline-8-carboxamide N-(2-chloro-4-hydroxy-phenyl)qui…

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Activity (Go SEA)

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) 2.91 5.1 -15.09 2 4 0 62 298.729 2 ↓

Parameters Provided:

ring.id = 113056
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 = 113056 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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