UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4082946
4082946

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Popular Name: (2S,3R)-2-benzyl-3-methyl-2,3-dihydro-1H-quinolin-4-one (2S,3R)-2-benzyl-3-methyl-2,3-di…

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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) 4.34 8.58 -7.5 1 2 0 29 251.329 2 ↓

Analogs

4082946
4082946

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Popular Name: (2S,3S)-2-benzyl-3-methyl-2,3-dihydro-1H-quinolin-4-one (2S,3S)-2-benzyl-3-methyl-2,3-di…

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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) 4.34 8.78 -7.69 1 2 0 29 251.329 2 ↓

Analogs

4082946
4082946

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Popular Name: (2R,3R)-2-benzyl-3-methyl-2,3-dihydro-1H-quinolin-4-one (2R,3R)-2-benzyl-3-methyl-2,3-di…

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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) 4.34 8.79 -7.7 1 2 0 29 251.329 2 ↓

Analogs

4082946
4082946

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Popular Name: (2R,3S)-2-benzyl-3-methyl-2,3-dihydro-1H-quinolin-4-one (2R,3S)-2-benzyl-3-methyl-2,3-di…

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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) 4.34 8.58 -7.47 1 2 0 29 251.329 2 ↓

Analogs

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Popular Name: 1-phenyl-2,3-dihydroquinolin-4-one 1-phenyl-2,3-dihydroquinolin-4-one

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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) 3.34 8.65 -6.47 0 2 0 20 223.275 1 ↓

Analogs

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Popular Name: 1-[3-(2-furyl)propanoyl]-2,3-dihydroquinolin-4-one 1-[3-(2-furyl)propanoyl]-2,3-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) 1.63 7.99 -11.76 0 4 0 51 269.3 3 ↓

Analogs

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Popular Name: N-cyclopropyl-4-oxo-2,3-dihydroquinoline-1-carboxamide N-cyclopropyl-4-oxo-2,3-dihydroq…

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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) 1.66 5.9 -10.69 1 4 0 49 230.267 1 ↓

Analogs

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Popular Name: 1-(2-methoxyethylsulfonyl)-2,3-dihydroquinolin-4-one 1-(2-methoxyethylsulfonyl)-2,3-d…

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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) 1.01 2.93 -11.82 0 5 0 64 269.322 4 ↓

Analogs

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Popular Name: 6-methyl-1-propanoyl-2,3-dihydroquinolin-4-one 6-methyl-1-propanoyl-2,3-dihydro…

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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) 1.60 6.72 -11.48 0 3 0 37 217.268 1 ↓

Analogs

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Popular Name: 3-(6-methyl-4-oxo-2,3-dihydroquinoline-1-carbonyl)benzonitrile 3-(6-methyl-4-oxo-2,3-dihydroqui…

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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 9.02 -15.46 0 4 0 61 290.322 1 ↓

Analogs

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Popular Name: 6-chloro-1-(4-chlorophenyl)sulfonyl-2,3-dihydroquinolin-4-one 6-chloro-1-(4-chlorophenyl)sulfo…

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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) 3.89 7.04 -10.07 0 4 0 54 356.23 2 ↓

Analogs

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Popular Name: 6-fluoro-1-propanoyl-2,3-dihydroquinolin-4-one 6-fluoro-1-propanoyl-2,3-dihydro…

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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) 1.32 6.12 -11.43 0 3 0 37 221.231 1 ↓

Analogs

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Popular Name: 3-(6-fluoro-4-oxo-2,3-dihydroquinoline-1-carbonyl)benzonitrile 3-(6-fluoro-4-oxo-2,3-dihydroqui…

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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 8.47 -15.04 0 4 0 61 294.285 1 ↓

Analogs

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Popular Name: ethyl ethyl

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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 6.03 -7.4 0 4 0 47 237.23 2 ↓

Analogs

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Popular Name: 6-fluoro-N,N-dimethyl-4-oxo-2,3-dihydroquinoline-1-carboxamide 6-fluoro-N,N-dimethyl-4-oxo-2,3-…

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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) 1.29 5.48 -11.67 0 4 0 41 236.246 0 ↓

Analogs

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Popular Name: 1-(4-chlorophenyl)sulfonyl-6-fluoro-2,3-dihydroquinolin-4-one 1-(4-chlorophenyl)sulfonyl-6-flu…

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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) 3.37 6.6 -10.47 0 4 0 54 339.775 2 ↓

Analogs

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Popular Name: 1-benzylsulfonyl-6-methoxy-2,3-dihydroquinolin-4-one 1-benzylsulfonyl-6-methoxy-2,3-d…

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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) 2.65 6.16 -14.78 0 5 0 64 331.393 4 ↓

Analogs

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Popular Name: 3-(8-methyl-4-oxo-2,3-dihydroquinoline-1-carbonyl)benzonitrile 3-(8-methyl-4-oxo-2,3-dihydroqui…

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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) 2.81 8.64 -14.56 0 4 0 61 290.322 1 ↓

Analogs

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Popular Name: 1-acetyl-7-methoxy-2,3-dihydroquinolin-4-one 1-acetyl-7-methoxy-2,3-dihydroqu…

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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) 1.04 4.54 -13.96 0 4 0 47 219.24 1 ↓

Analogs

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Popular Name: 6-cyclopentoxy-3-(3,5-dichloro-4-pyridyl)-7-methoxy-2,3-dihydro-1H-quinolin-4-one 6-cyclopentoxy-3-(3,5-dichloro-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) 4.11 -1.24 -10 1 5 0 60 407.297 4 ↓

Analogs

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Popular Name: 5-chloro-6-(1H-indol-7-yl)-2,2,3,3,8-pentamethyl-1H-quinolin-4-one 5-chloro-6-(1H-indol-7-yl)-2,2,3…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 416 0.34 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1900 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 416 0.34 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 416 0.34 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 1900 0.31 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) 5.09 10.5 -11.36 2 3 0 45 366.892 1 ↓

Analogs

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Popular Name: 5,7-Dichloro-1,2,3,4-tetrahydroquinolin-4-one 5,7-Dichloro-1,2,3,4-tetrahydroq…

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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 4.62 -7.64 1 2 0 29 216.067 0 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 3.94 8.05 -6.41 0 4 0 47 316.184 2 ↓

Analogs

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Popular Name: 7-methyl-5-(4-methylpiperazin-1-yl)-1-(2-naphthylsulfonyl)-2,3-dihydroquinolin-4-one 7-methyl-5-(4-methylpiperazin-1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 47 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 47 0.32 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 47 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) 4.08 12.29 -42.14 1 6 1 62 450.584 3 ↓
Hi High (pH 8-9.5) 4.08 9.91 -12.17 0 6 0 61 449.576 3 ↓

Analogs

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Popular Name: 7-bromo-5-(4-methylpiperazin-1-yl)-1-(2-naphthylsulfonyl)-2,3-dihydroquinolin-4-one 7-bromo-5-(4-methylpiperazin-1-y…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 58 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 58 0.32 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 58 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) 4.45 12.24 -42.38 1 6 1 62 515.453 3 ↓
Mid Mid (pH 6-8) 4.45 9.89 -10.9 0 6 0 61 514.445 3 ↓

Analogs

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Popular Name: (2R)-2-methyl-1-(2-naphthylsulfonyl)-5-piperazin-1-yl-2,3-dihydroquinolin-4-one (2R)-2-methyl-1-(2-naphthylsulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 42 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 42 0.33 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 42 0.33 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) 3.42 9.94 -46.69 2 6 1 74 436.557 3 ↓
Hi High (pH 8-9.5) 3.42 8.66 -12.21 1 6 0 70 435.549 3 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-(2-naphthylsulfonyl)-5-piperazin-1-yl-2,3-dihydroquinolin-4-one (2S)-2-methyl-1-(2-naphthylsulfo…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 42 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 42 0.33 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 42 0.33 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) 3.42 9.94 -46.49 2 6 1 74 436.557 3 ↓
Hi High (pH 8-9.5) 3.42 8.65 -12.2 1 6 0 70 435.549 3 ↓

Analogs

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Popular Name: 1-(4-tert-butylbenzoyl)-7-chloro-2,3-dihydroquinolin-4-one 1-(4-tert-butylbenzoyl)-7-chloro…

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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) 5.04 10.84 -9.08 0 3 0 37 341.838 2 ↓

Analogs

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Popular Name: 7-chloro-1-(4-methoxybenzoyl)-2,3-dihydroquinolin-4-one 7-chloro-1-(4-methoxybenzoyl)-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) 3.39 7.83 -10.06 0 4 0 47 315.756 2 ↓

Analogs

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Popular Name: (2S)-2-methyl-7-(4-methylpiperazin-1-yl)-1-(2-naphthylsulfonyl)-2,3-dihydroquinolin-4-one (2S)-2-methyl-7-(4-methylpiperaz…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1598 0.25 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1462 0.26 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 558 0.27 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 17 0.34 Binding ≤ 10μM
5HT6R-2-E Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 28 0.33 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1520 0.25 Binding ≤ 10μM
DRD2-8-E Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic Eukaryotes 136 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 136 0.30 Binding ≤ 1μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 558 0.27 Binding ≤ 1μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 28 0.33 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 136 0.30 Binding ≤ 10μM
DRD3_HUMAN P35462 Dopamine D3 Receptor, Human 1520 0.25 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 1598 0.25 Binding ≤ 10μM
5HT2A_HUMAN P28223 Serotonin 2a (5-HT2a) Receptor, Human 1462 0.26 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 558 0.27 Binding ≤ 10μM
5HT6R_HUMAN P50406 Serotonin 6 (5-HT6) Receptor, Human 28 0.33 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) 4.04 10.99 -50.78 1 6 1 62 450.584 3 ↓
Mid Mid (pH 6-8) 4.04 8.62 -12.7 0 6 0 61 449.576 3 ↓

Analogs

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Popular Name: 8-methyl-1,2,3,4-tetrahydroquinolin-4-one 8-methyl-1,2,3,4-tetrahydroquino…

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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) 0.87 4.43 -7.88 1 2 0 29 161.204 0 ↓

Analogs

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Popular Name: 1-[(1-isopropylpyrazol-3-yl)methyl]-2,3-dihydroquinolin-4-one 1-[(1-isopropylpyrazol-3-yl)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) 2.47 8.36 -11.01 0 4 0 38 269.348 3 ↓

Analogs

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Popular Name: 1-[[1-[(1R)-1-methylpropyl]pyrazol-3-yl]methyl]-2,3-dihydroquinolin-4-one 1-[[1-[(1R)-1-methylpropyl]pyraz…

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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) 2.98 8.99 -10.89 0 4 0 38 283.375 4 ↓

Analogs

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Popular Name: 1-[[1-[(1S)-1-methylpropyl]pyrazol-3-yl]methyl]-2,3-dihydroquinolin-4-one 1-[[1-[(1S)-1-methylpropyl]pyraz…

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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) 2.98 8.97 -10.78 0 4 0 38 283.375 4 ↓

Parameters Provided:

ring.id = 13878
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 = 13878 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=13878&filter.purchasability=annotated

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