UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

21673626
21673626

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(7-chloroquinazolin-4-yl)piperazin-1-yl]-N-propyl-acetamide 2-[4-(7-chloroquinazolin-4-yl)pi…

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) 2.80 6.57 -9.77 1 6 0 61 347.85 5 ↓
Lo Low (pH 4.5-6) 2.80 7.02 -35.02 2 6 1 63 348.858 5 ↓
Lo Low (pH 4.5-6) 2.80 7.04 -34.75 2 6 1 63 348.858 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(dimethylamino)-1-[4-(5-fluoroquinazolin-4-yl)piperazin-1-yl]ethanone 2-(dimethylamino)-1-[4-(5-fluoro…

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) 1.12 9 -42.63 1 6 1 54 318.376 3 ↓
Hi High (pH 8-9.5) 1.12 6.61 -11.37 0 6 0 53 317.368 3 ↓
Lo Low (pH 4.5-6) 1.12 9.47 -81.49 2 6 2 55 319.384 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]propan-2-ol (2S)-1-[4-[2-(trifluoromethyl)qu…

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) 2.39 4.52 -9.51 1 5 0 52 340.349 4 ↓
Mid Mid (pH 6-8) 2.39 6.8 -45.19 2 5 1 54 341.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]propan-2-ol (2R)-1-[4-[2-(trifluoromethyl)qu…

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) 2.39 4.6 -9.46 1 5 0 52 340.349 4 ↓
Mid Mid (pH 6-8) 2.39 6.85 -45.24 2 5 1 54 341.357 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[4-[(1R)-1-methylpropyl]piperazin-1-yl]quinazoline 2-chloro-4-[4-[(1R)-1-methylprop…

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) 3.86 9.79 -41.66 1 4 1 33 305.833 3 ↓
Hi High (pH 8-9.5) 3.86 8.03 -7.19 0 4 0 32 304.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-[4-[(1S)-1-methylpropyl]piperazin-1-yl]quinazoline 2-chloro-4-[4-[(1S)-1-methylprop…

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) 3.86 9.79 -41.8 1 4 1 33 305.833 3 ↓
Hi High (pH 8-9.5) 3.86 7.95 -7.2 0 4 0 32 304.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-4-(4-isobutylpiperazin-1-yl)quinazoline 2-chloro-4-(4-isobutylpiperazin-…

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) 3.78 10.13 -43.44 1 4 1 33 305.833 3 ↓
Hi High (pH 8-9.5) 3.78 8.27 -7.28 0 4 0 32 304.825 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-4-(2-ethoxyethyl)-3-methyl-piperazin-1-yl]quinazoline 4-[(3S)-4-(2-ethoxyethyl)-3-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) 2.35 9.48 -37.45 1 5 1 43 301.414 5 ↓
Mid Mid (pH 6-8) 2.35 7.77 -29.53 1 5 1 43 301.414 5 ↓
Mid Mid (pH 6-8) 2.35 7.31 -7.02 0 5 0 41 300.406 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2S)-4-[2-(2-aminoethyl)quinazolin-4-yl]-1-isobutyl-piperazin-2-yl]ethanol 2-[(2S)-4-[2-(2-aminoethyl)quina…

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) 1.49 5.27 -96.06 5 6 2 81 359.518 7 ↓
Hi High (pH 8-9.5) 1.49 4.12 -45.61 4 6 1 80 358.51 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]quinazoline 4-[(3R)-3-ethyl-4-(2-methoxyethy…

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) 2.50 9.89 -90.46 2 5 2 44 302.422 5 ↓
Mid Mid (pH 6-8) 2.50 7.86 -7.58 0 5 0 41 300.406 5 ↓
Mid Mid (pH 6-8) 2.50 9.44 -39.06 1 5 1 43 301.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-3-ethyl-4-(2-methoxyethyl)piperazin-1-yl]quinazoline 4-[(3S)-3-ethyl-4-(2-methoxyethy…

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) 2.50 9.58 -92.67 2 5 2 44 302.422 5 ↓
Mid Mid (pH 6-8) 2.50 6.9 -7.06 0 5 0 41 300.406 5 ↓
Mid Mid (pH 6-8) 2.50 9.13 -37.79 1 5 1 43 301.414 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3R)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]quinazoline 4-[(3R)-4-(2-methoxyethyl)-3-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) 1.97 7.17 -26.6 1 5 1 43 287.387 4 ↓
Mid Mid (pH 6-8) 1.97 7.19 -29.17 1 5 1 43 287.387 4 ↓
Mid Mid (pH 6-8) 1.97 8.83 -38.68 1 5 1 43 287.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3S)-4-(2-methoxyethyl)-3-methyl-piperazin-1-yl]quinazoline 4-[(3S)-4-(2-methoxyethyl)-3-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) 1.97 6.77 -28.33 1 5 1 43 287.387 4 ↓
Mid Mid (pH 6-8) 1.97 6.79 -29.71 1 5 1 43 287.387 4 ↓
Mid Mid (pH 6-8) 1.97 8.51 -37.43 1 5 1 43 287.387 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl 4-(2-chloro-6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxylate tert-butyl 4-(2-chloro-6,7-dimet…

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) 3.31 8.15 -10.42 0 8 0 77 408.886 5 ↓

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) 1.50 7.1 -9.95 0 6 0 59 272.308 2 ↓
Mid Mid (pH 6-8) 1.50 7.57 -35.8 1 6 1 60 273.316 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-quinazolin-4-ylpiperazin-1-yl)acetamide 2-(4-quinazolin-4-ylpiperazin-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) 0.39 3.41 -32.84 3 6 1 77 272.332 3 ↓
Mid Mid (pH 6-8) 0.39 5.59 -86.27 4 6 2 78 273.34 3 ↓
Mid Mid (pH 6-8) 0.39 3.41 -33.99 3 6 1 77 272.332 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-quinazolin-4-ylpiperazin-1-yl)acetic 2-(4-quinazolin-4-ylpiperazin-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) -0.01 8.92 -35.49 1 6 0 74 272.308 3 ↓
Mid Mid (pH 6-8) -0.01 6.76 -47.06 0 6 -1 72 271.3 3 ↓
Lo Low (pH 4.5-6) -0.01 9.38 -66.21 2 6 1 75 273.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-quinazolin-4-ylpiperazin-1-yl)propanoic 3-(4-quinazolin-4-ylpiperazin-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) 1.17 9.55 -51.95 1 6 0 74 286.335 4 ↓
Hi High (pH 8-9.5) 1.17 7.32 -48.24 0 6 -1 72 285.327 4 ↓
Lo Low (pH 4.5-6) 1.17 10.02 -84.15 2 6 1 75 287.343 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-amine 3-(4-quinazolin-4-ylpiperazin-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) 0.73 7.02 -117.2 4 5 2 61 273.384 4 ↓
Hi High (pH 8-9.5) 0.73 4.41 -7.03 2 5 0 58 271.368 4 ↓
Mid Mid (pH 6-8) 0.73 4.79 -49.11 3 5 1 60 272.376 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-quinazolin-4-ylpiperazin-1-yl)ethanamine 2-(4-quinazolin-4-ylpiperazin-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) 0.46 4.02 -49.42 3 5 1 60 258.349 3 ↓
Mid Mid (pH 6-8) 0.46 4.49 -81.75 4 5 2 61 259.357 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-quinazolin-4-ylpiperazin-1-yl)butan-1-amine 4-(4-quinazolin-4-ylpiperazin-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) 1.00 7.8 -108.26 4 5 2 61 287.411 5 ↓
Mid Mid (pH 6-8) 1.00 5.58 -48.06 3 5 1 60 286.403 5 ↓
Lo Low (pH 4.5-6) 1.00 8.26 -158.2 5 5 3 62 288.419 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-methyl-3-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-amine (2S)-2-methyl-3-(4-quinazolin-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) 1.21 7.73 -114.84 4 5 2 61 287.411 4 ↓
Mid Mid (pH 6-8) 1.21 5.81 -48.72 3 5 1 60 286.403 4 ↓
Lo Low (pH 4.5-6) 1.21 8.19 -166.25 5 5 3 62 288.419 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-methyl-3-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-amine (2R)-2-methyl-3-(4-quinazolin-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) 1.21 7.73 -114.86 4 5 2 61 287.411 4 ↓
Mid Mid (pH 6-8) 1.21 5.81 -48.73 3 5 1 60 286.403 4 ↓
Lo Low (pH 4.5-6) 1.21 8.19 -166.24 5 5 3 62 288.419 4 ↓

Analogs

4226386
4226386

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-methylpiperazin-1-yl)quinazoline 4-(4-methylpiperazin-1-yl)quinaz…

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 8.69 -93.08 2 4 2 35 230.315 1 ↓
Mid Mid (pH 6-8) 1.66 5.89 -6.76 0 4 0 32 228.299 1 ↓
Lo Low (pH 4.5-6) 1.66 8.7 -81.92 2 4 2 35 230.315 1 ↓

Parameters Provided:

ring.id = 239929
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 = 239929 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=239929&filter.purchasability=annotated

Embed Link to Results