UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-isopropoxyphenyl)methyl-methyl-amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[(2-isopropoxyphenyl)methyl-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) 2.49 8.23 -44.68 2 6 1 69 318.397 7 ↓
Hi High (pH 8-9.5) 2.49 5.97 -11.13 1 6 0 68 317.389 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-bromo-2-(difluoromethoxy)phenyl]methyl-methyl-amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[5-bromo-2-(difluoromethoxy)p…

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) 3.09 5.32 -13.33 1 6 0 68 404.211 7 ↓
Mid Mid (pH 6-8) 3.09 7.56 -52.95 2 6 1 69 405.219 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(4-fluorophenyl)-2-methyl-propyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1R)-1-(4-fluorophenyl)-2-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) 2.97 6.47 -10.44 2 5 0 67 305.353 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(4-fluorophenyl)-2-methyl-propyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1S)-1-(4-fluorophenyl)-2-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) 2.97 6.42 -10.7 2 5 0 67 305.353 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-6-fluoro-phenyl)methyl-methyl-amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[(2-chloro-6-fluoro-phenyl)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) 2.49 5.29 -11.06 1 5 0 58 311.744 5 ↓

Analogs

4345459
4345459
4584283
4584283

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-methylisoxazol-3-yl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide N-(5-methylisoxazol-3-yl)-2-[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) 2.64 6.04 -12.26 1 5 0 58 327.306 6 ↓

Analogs

14242756
14242756

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-(5-methylisoxazol-3-yl)-2-(p-tolylmethylamino)butanamide (2R)-N-(5-methylisoxazol-3-yl)-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) 2.44 6.18 -10.53 2 5 0 67 287.363 6 ↓

Analogs

14242755
14242755

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-(5-methylisoxazol-3-yl)-2-(p-tolylmethylamino)butanamide (2S)-N-(5-methylisoxazol-3-yl)-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) 2.44 6.44 -9.43 2 5 0 67 287.363 6 ↓

Analogs

14255523
14255523

Draw Identity 99% 90% 80% 70%

Popular Name: N-isoxazol-3-yl-2-[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]acetamide N-isoxazol-3-yl-2-[methyl-[(1R)-…

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) 2.01 5.88 -13.45 1 8 0 104 304.306 6 ↓

Analogs

14255521
14255521

Draw Identity 99% 90% 80% 70%

Popular Name: N-isoxazol-3-yl-2-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]acetamide N-isoxazol-3-yl-2-[methyl-[(1S)-…

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) 2.01 5.89 -13.43 1 8 0 104 304.306 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1S)-1-(2-chlorophenyl)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) 2.69 5.59 -9.68 2 5 0 67 293.754 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1R)-1-(2-chlorophenyl)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) 2.69 5.46 -9.33 2 5 0 67 293.754 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[2-(difluoromethoxy)phenyl]methyl-methyl-amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[2-(difluoromethoxy)phenyl]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) 2.31 7.16 -51.43 2 6 1 69 326.323 7 ↓
Mid Mid (pH 6-8) 2.31 4.88 -13.83 1 6 0 68 325.315 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1R)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1R)-1-(4-ethylphenyl)-2-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) 3.72 7.5 -10.17 2 5 0 67 315.417 7 ↓
Mid Mid (pH 6-8) 3.72 8.58 -50.37 3 5 1 72 316.425 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(1S)-1-(4-ethylphenyl)-2-methyl-propyl]amino]-N-(5-methylisoxazol-3-yl)acetamide 2-[[(1S)-1-(4-ethylphenyl)-2-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) 3.72 7.7 -9.28 2 5 0 67 315.417 7 ↓
Mid Mid (pH 6-8) 3.72 8.77 -46.67 3 5 1 72 316.425 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chlorophenyl)-N-methyl-2-[methyl-[2-[(5-methylisoxazol-3-yl)amino]-2-oxo-ethyl]amino]aceta (2R)-2-(4-chlorophenyl)-N-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) 1.71 4.13 -17.99 2 7 0 87 350.806 6 ↓

Parameters Provided:

ring.id = 49813
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 = 49813 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=49813&filter.purchasability=annotated

Embed Link to Results