UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) -0.01 -1.4 -36.89 2 8 0 104 361.329 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) -0.01 -1.3 -35.71 2 8 0 104 361.329 4 ↓

Analogs

4082946
4082946

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 4.34 8.58 -7.5 1 2 0 29 251.329 2 ↓

Analogs

4082946
4082946

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

4082946
4082946

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 4.34 8.79 -7.7 1 2 0 29 251.329 2 ↓

Analogs

4082946
4082946

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 3.72 11.15 -14.99 0 4 0 47 301.386 4 ↓
Hi High (pH 8-9.5) 4.49 11.19 -48.22 0 4 -1 53 300.378 4 ↓
Mid Mid (pH 6-8) -0.54 10.93 -27.51 0 4 1 46 302.394 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dihydro-2-(4-fluoro-2-methylphenyl)pyridin-4(1H)-one, N-CBZ protected 2,3-Dihydro-2-(4-fluoro-2-methyl…

Find On: PubMed — Wikipedia — Google

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) 3.39 10.98 -10.03 0 4 0 47 339.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,3-Dihydro-2-(4-fluoro-2-methylphenyl)pyridin-4(1H)-one, N-CBZ protected 2,3-Dihydro-2-(4-fluoro-2-methyl…

Find On: PubMed — Wikipedia — Google

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) 3.39 10.96 -10.03 0 4 0 47 339.366 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 2,4-dioxopiperidine-1-carboxylate tert-butyl 2,4-dioxopiperidine-1…

Find On: PubMed — Wikipedia — Google

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) 0.28 3.76 -41.24 0 5 -1 70 212.225 2 ↓
Mid Mid (pH 6-8) 1.02 3.65 -41.19 0 5 -1 70 212.225 2 ↓
Mid Mid (pH 6-8) 0.27 4.83 -10.32 0 5 0 64 213.233 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-(2-furyl)propanoyl]-2,3-dihydroquinolin-4-one 1-[3-(2-furyl)propanoyl]-2,3-dih…

Find On: PubMed — Wikipedia — Google

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) 1.63 7.99 -11.76 0 4 0 51 269.3 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.84 9.02 -15.46 0 4 0 61 290.322 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.55 8.47 -15.04 0 4 0 61 294.285 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 2.24 6.03 -7.4 0 4 0 47 237.23 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 1.54 8.19 -15.59 1 7 0 77 414.502 6 ↓
Lo Low (pH 4.5-6) 1.54 10.03 -47.05 2 7 1 78 415.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

Find On: PubMed — Wikipedia — Google

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) 4.78 14.26 -15.93 0 7 0 82 528.399 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 2.61 6.27 -17.11 1 6 0 74 351.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 2.61 6.29 -16.09 1 6 0 74 351.424 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

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) 2.88 8 -12.78 1 7 0 85 394.493 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

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) 2.88 8.07 -17.99 1 7 0 85 394.493 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 3.01 7.42 -14.73 1 4 0 55 293.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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) 3.01 7.42 -14.68 1 4 0 55 293.388 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(4-chlorophenyl)-2,2-dimethyl-3,5-dihydro-1H-chromeno[3,4-f]quinolin-4-one (5S)-5-(4-chlorophenyl)-2,2-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 376 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 24.6 0.38 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 24.6 0.38 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 376 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) 6.01 11.18 -10.03 1 3 0 38 389.882 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(4-chlorophenyl)-2,2-dimethyl-3,5-dihydro-1H-chromeno[3,4-f]quinolin-4-one (5R)-5-(4-chlorophenyl)-2,2-dime…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 376 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PRGR_HUMAN P06401 Progesterone Receptor, Human 24.6 0.38 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 24.6 0.38 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 376 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) 6.01 11.37 -11.66 1 3 0 38 389.882 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

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) 4.11 -1.24 -10 1 5 0 60 407.297 4 ↓

Analogs

4168221
4168221
4168224
4168224
642866
642866
642875
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

Find On: PubMed — Wikipedia — Google

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) 2.58 -1.92 -20.22 2 7 0 79 441.487 3 ↓

Analogs

4168224
4168224
642866
642866
642875
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

Find On: PubMed — Wikipedia — Google

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) 2.58 -1.93 -19.62 2 7 0 79 441.487 3 ↓

Analogs

642866
642866
642875
642875

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(1,3-benzodioxol-5-yl)-3-methyl-N-(1-naphthyl)-7-oxo-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyridine-8-carboxamide 5-(1,3-benzodioxol-5-yl)-3-methy…

Find On: PubMed — Wikipedia — Google

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) 2.58 -1.95 -20.24 2 7 0 79 441.487 3 ↓

Analogs

5345089
5345089
5345093
5345093

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 0.26 -2.13 -37.7 2 9 0 114 387.392 6 ↓

Analogs

5345089
5345089
5345093
5345093

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

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) 0.26 -2.01 -36.64 2 9 0 114 387.392 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,7R,8aS,9aR)-methoxy-8,8-tetramethyl-5a-nitro-spiro[1,2,3,5,6,8a,9,9a-octahydrocyclopenta[f]indo (5aS,7R,8aS,9aR)-methoxy-8,8-tet…

Find On: PubMed — Wikipedia — Google

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) 3.69 9.26 -15.13 0 8 0 96 467.566 2 ↓
Mid Mid (pH 6-8) 3.69 11.55 -54.58 1 8 1 97 468.574 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isobutyl2-(2,3,5-trifluoro-4-(4-oxo-3,4-dihydropyridin-1(2H)-yl)phenylamino)acetate isobutyl2-(2,3,5-trifluoro-4-(4-…

Find On: PubMed — Wikipedia — Google

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) 2.64 9.22 -14.7 1 5 0 59 356.344 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-Bromo-2,3-dihydro-1,8-naphthyridin-4(1H)-one 7-Bromo-2,3-dihydro-1,8-naphthyr…

Find On: PubMed — Wikipedia — Google

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) 1.65 3.18 -7.05 1 3 0 42 227.061 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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) 2.66 4.62 -7.64 1 2 0 29 216.067 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

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

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 ↓

Parameters Provided:

ring.id = 4781
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 = 4781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4781&filter.purchasability=annotated

Embed Link to Results