UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]benzonitrile 2-[(8-methoxy-5-methyl-[1,2,4]tr…

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) 4.73 11.8 -20.97 0 5 0 63 360.442 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamid N-methyl-2-[(5-methyl-[1,2,4]tri…

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) 3.67 10.13 -17.41 0 5 0 51 368.384 5 ↓

Analogs

7246942
7246942

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,3-dimethylbutyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide N-(3,3-dimethylbutyl)-2-[(5-meth…

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) 4.47 10.04 -15.7 1 5 0 59 356.495 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]-N-phenyl-benzamide 2-[[2-[(5-methyl-[1,2,4]triazolo…

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) 5.04 13.03 -22.33 2 7 0 88 467.554 6 ↓

Analogs

20895071
20895071
40169440
40169440
40169442
40169442
40169473
40169473
40169475
40169475

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (2R)-2-[(5-methyl-[1,2,4]triazol…

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) 3.25 6.13 -27.33 3 8 0 119 441.538 5 ↓

Analogs

40169440
40169440
40169442
40169442
40169473
40169473
40169475
40169475
40169479
40169479

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide (2S)-2-[(5-methyl-[1,2,4]triazol…

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) 3.25 6.12 -27.62 3 8 0 119 441.538 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-methoxyphenyl)-2-[5-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadia N-(2-methoxyphenyl)-2-[5-[(5-met…

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) 4.08 9.04 -22.63 1 9 0 107 460.519 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-[(3-morpholinosulfonylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,5-a]quinoline 5-methyl-1-[(3-morpholinosulfony…

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) 4.12 9.9 -19.89 0 7 0 77 454.577 5 ↓

Analogs

12538153
12538153

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanol (1S)-1-(4-chlorophenyl)-2-[(5-me…

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) 4.88 10.42 -14.95 1 4 0 50 369.877 4 ↓

Analogs

12538151
12538151

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(4-chlorophenyl)-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanol (1R)-1-(4-chlorophenyl)-2-[(5-me…

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) 4.88 10.46 -14.92 1 4 0 50 369.877 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-phenyl-butan-1-one 4-[(5-methyl-[1,2,4]triazolo[4,3…

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) 5.08 13.64 -17.53 0 4 0 47 361.47 6 ↓

Analogs

3308135
3308135

Draw Identity 99% 90% 80% 70%

Popular Name: N-benzhydryl-N-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide N-benzhydryl-N-methyl-2-[(5-meth…

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) 5.92 16.04 -16.99 0 5 0 51 452.583 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]-N-[4-(1-piperidyl)phenyl]acetamide 2-[(5-methyl-[1,2,4]triazolo[4,5…

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) 5.21 11.85 -18.09 1 6 0 63 431.565 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-methyl-4-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]-6-oxo-7H-thieno[5,4-b]pyri 3-methyl-4-[(5-methyl-[1,2,4]tri…

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) 4.84 10.16 -56.64 1 7 -1 103 435.51 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3R)-1-[2-[(5-methyl-[1,2,4]tria…

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) 2.76 10.44 -61.63 0 7 -1 91 383.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]piperidine-3-carboxylic (3S)-1-[2-[(5-methyl-[1,2,4]tria…

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) 2.76 10.46 -61.64 0 7 -1 91 383.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5-methyl-[1,2,4]triazolo…

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) 4.13 10.17 -114.45 1 9 -2 140 434.433 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]benzofuran-2-carboxylic 3-[(5-methyl-[1,2,4]triazolo[4,5…

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) 5.05 12.32 -67.99 0 6 -1 83 388.428 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]furan-3-carboxylic 2-[(5-methyl-[1,2,4]triazolo[4,5…

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) 3.74 9.97 -65.88 0 6 -1 83 338.368 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-methyl-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]-4-oxo-3H-furo[5,4-d]pyrimi 6-methyl-2-[(5-methyl-[1,2,4]tri…

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) 2.98 8.3 -72 1 9 -1 129 420.43 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-fluoro-3-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanylmethyl]benzothiophene-2-carboxylic 4-fluoro-3-[(5-methyl-[1,2,4]tri…

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) 5.81 13.17 -70.99 0 5 -1 70 422.486 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2R)-1-[2-[(5-methyl-[1,2,4]tria…

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) 1.43 11.48 -72.72 0 7 -1 91 383.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]piperidine-2-carboxylic (2S)-1-[2-[(5-methyl-[1,2,4]tria…

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) 1.43 11.42 -72.45 0 7 -1 91 383.453 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-(1H-indol-3-yl)-2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]pr (2S)-3-(1H-indol-3-yl)-2-[[2-[(5…

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) 2.23 12.54 -64.32 2 8 -1 115 458.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-(1H-indol-3-yl)-2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]pr (2R)-3-(1H-indol-3-yl)-2-[[2-[(5…

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) 2.23 12.48 -67.71 2 8 -1 115 458.523 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]-3-phenyl-propanoic (2S)-2-[[2-[(5-methyl-[1,2,4]tri…

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) 2.08 11.62 -63.11 1 7 -1 99 419.486 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]acetyl]amino]-3-phenyl-propanoic (2R)-2-[[2-[(5-methyl-[1,2,4]tri…

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) 2.08 11.61 -63.09 1 7 -1 99 419.486 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]pro (2R)-N-[(2,4-dimethylphenyl)carb…

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) 5.03 12.77 -28.19 2 7 0 88 433.537 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]pro (2S)-N-[(2,4-dimethylphenyl)carb…

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) 5.03 12.78 -28.2 2 7 0 88 433.537 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(5-chloro-2-thienyl)methylsulfanyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline 1-[(5-chloro-2-thienyl)methylsul…

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) 5.69 11.97 -12.47 0 3 0 30 345.88 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2-fluorophenyl)methyl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide N-[(2-fluorophenyl)methyl]-2-[(5…

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) 4.01 10.65 -17.22 1 5 0 59 380.448 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-pyridylmethyl)butanami (2S)-3-methyl-2-[(5-methyl-[1,2,…

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) 3.77 10.57 -19.5 1 6 0 72 405.527 6 ↓
Lo Low (pH 4.5-6) 3.77 11.72 -49.16 2 6 1 73 406.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-methyl-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-pyridylmethyl)butanami (2R)-3-methyl-2-[(5-methyl-[1,2,…

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) 3.77 11.16 -16.58 1 6 0 72 405.527 6 ↓
Lo Low (pH 4.5-6) 3.77 11.66 -46.06 2 6 1 73 406.535 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]hexanamide (2S)-2-[(5-methyl-[1,2,4]triazol…

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) 4.05 8.24 -22.02 2 5 0 73 328.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]hexanamide (2R)-2-[(5-methyl-[1,2,4]triazol…

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) 4.05 8.24 -22.01 2 5 0 73 328.441 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]benzamide 4-[(5-methyl-[1,2,4]triazolo[4,3…

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) 3.81 9.04 -19.31 2 5 0 73 348.431 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[2-(trifluoromethyl)phenyl]ethanol (1R)-2-[(5-methyl-[1,2,4]triazol…

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) 5.05 10.62 -16.91 1 4 0 50 403.429 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N,N-dipropyl-acetamide 2-[(8-methoxy-5-methyl-[1,2,4]tr…

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) 4.53 11.53 -17.92 0 6 0 60 386.521 8 ↓

Analogs

40169838
40169838
40169839
40169839
40169851
40169851
40169852
40169852
40170146
40170146

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K33617488-001-01-6 BRD-K33617488-001-01-6

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) 4.32 12.06 -16.74 1 6 0 83 419.535 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K17778732-001-01-0 BRD-K17778732-001-01-0

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) 5.70 11.94 -15.79 1 5 0 59 450.873 5 ↓

Analogs

40170424
40170424

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(1-naphthylmethylthio)-[1,2,4]triazolo[4,3-a]quinoline 5-methyl-1-(1-naphthylmethylthio…

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) 6.15 1.99 -14.88 0 3 0 30 355.466 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K10584633-001-01-9 BRD-K10584633-001-01-9

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) 4.05 2.33 -19.05 1 7 0 89 408.483 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-methyl-1-(2-phenoxyethylthio)-[1,2,4]triazolo[4,3-a]quinoline 5-methyl-1-(2-phenoxyethylthio)-…

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) 5.07 1.54 -15.33 0 4 0 39 335.432 5 ↓

Analogs

40169845
40169845
40169847
40169847
40169871
40169871
40169873
40169873
40169879
40169879

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl]amino]-4-phenyl-thiophene-3-carboxy 2-[[2-[(5-methyl-[1,2,4]triazolo…

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) 5.84 1.34 -18.99 1 7 0 85 502.621 8 ↓

Analogs

40169845
40169845
40169847
40169847
40169871
40169871
40169873
40169873
40169879
40169879

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-(4-fluorophenyl)-2-({[(6-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate ethyl 4-(4-fluorophenyl)-2-({[(6…

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) 6.03 2.19 -18.41 1 7 0 85 520.611 8 ↓

Analogs

40170152
40170152
40170153
40170153

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl 4-(2-chlorophenyl)-2-({[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}amino)-3-thiophenecarboxylate ethyl 4-(2-chlorophenyl)-2-({[(5…

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) 6.47 1.5 -19.39 1 7 0 85 537.066 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl 5-chloro-2-({[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl}amino)-4-phenyl-3-thiophenecarboxylate methyl 5-chloro-2-({[(5-methyl[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) 6.26 1.14 -17.7 1 7 0 85 523.039 7 ↓

Analogs

628661
628661

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(1-[1,1'-biphenyl]-4-yl-2,5-dimethyl-1H-pyrrol-3-yl)-2-[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone 1-(1-[1,1'-biphenyl]-4-yl-2,5-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) 6.96 3.92 -17.15 0 5 0 52 502.643 6 ↓

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) 2.47 0.44 -18.49 1 8 0 94 388.449 8 ↓

Analogs

415682
415682
415681
415681
415683
415683

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(methoxy-methyl-BLAHyl)sulfanylacetic 2-(methoxy-methyl-BLAHyl)sulfany…

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) 2.37 1.1 -53.59 0 6 -1 79 302.335 4 ↓

Parameters Provided:

ring.id = 31667
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 = 31667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31667&filter.purchasability=annotated

Embed Link to Results