UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.72 5.46 -38.97 2 5 1 55 297.419 8 ↓
Mid Mid (pH 6-8) 1.72 6.28 -38.19 2 5 1 52 297.419 8 ↓
Mid Mid (pH 6-8) 1.72 4.05 -4.87 1 5 0 51 296.411 8 ↓

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) 1.72 5.43 -38.77 2 5 1 55 297.419 8 ↓
Mid Mid (pH 6-8) 1.72 3.92 -6.26 1 5 0 51 296.411 8 ↓
Mid Mid (pH 6-8) 1.72 7.67 -106.4 3 5 2 57 298.427 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aR,7aR)-3,4a,5,6,7,7a-…

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) 0.77 -0.29 -7.53 3 5 0 68 267.373 6 ↓
Mid Mid (pH 6-8) 0.77 0.63 -39.93 4 5 1 72 268.381 6 ↓
Mid Mid (pH 6-8) 0.77 1.93 -42.5 4 5 1 69 268.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aS,7aR)-3,4a,5,6,7,7a-…

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) 0.77 -0.12 -7.24 3 5 0 68 267.373 6 ↓
Mid Mid (pH 6-8) 0.77 0.8 -40.16 4 5 1 72 268.381 6 ↓
Mid Mid (pH 6-8) 0.77 1.92 -44.25 4 5 1 69 268.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-…

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) 0.77 -0.12 -7.16 3 5 0 68 267.373 6 ↓
Mid Mid (pH 6-8) 0.77 1.92 -43.41 4 5 1 69 268.381 6 ↓
Mid Mid (pH 6-8) 0.77 0.78 -40.58 4 5 1 72 268.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aS,7aS)-3,4a,5,6,7,7a-…

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) 0.77 -0.31 -7.59 3 5 0 68 267.373 6 ↓
Mid Mid (pH 6-8) 0.77 0.62 -40.62 4 5 1 72 268.381 6 ↓
Mid Mid (pH 6-8) 0.77 1.95 -42.71 4 5 1 69 268.381 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aR,7aR)-3,4a,5,6,7,7a-…

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 4.56 -34.85 2 5 0 69 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 5.81 -46.8 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 6.78 -79.47 3 5 1 70 269.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aS,7aR)-3,4a,5,6,7,7a-…

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 4.73 -34.93 2 5 0 69 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 5.79 -48 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 6.77 -80.45 3 5 1 70 269.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aR,7aS)-3,4a,5,6,7,7a-…

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 4.7 -35.5 2 5 0 69 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 5.8 -48.14 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 6.78 -82.18 3 5 1 70 269.365 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-4-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(cyclopropylamino)buta (2S)-4-[(4aS,7aS)-3,4a,5,6,7,7a-…

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 4.54 -35.36 2 5 0 69 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 5.81 -46.77 2 5 0 66 268.357 6 ↓
Mid Mid (pH 6-8) -0.73 6.8 -79.61 3 5 1 70 269.365 6 ↓

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) 1.34 4.54 -39.35 2 5 1 55 283.392 7 ↓
Mid Mid (pH 6-8) 1.34 3.12 -5.09 1 5 0 51 282.384 7 ↓
Mid Mid (pH 6-8) 1.34 6.66 -114.71 3 5 2 57 284.4 7 ↓

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) 1.34 4.5 -38.99 2 5 1 55 283.392 7 ↓
Mid Mid (pH 6-8) 1.34 3 -6.42 1 5 0 51 282.384 7 ↓
Mid Mid (pH 6-8) 1.34 6.75 -114.57 3 5 2 57 284.4 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-propyl]cyclo N-[(2S)-3-[(4aS,7aS)-3,4a,5,6,7,…

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 4.89 -37.57 2 3 1 29 239.383 5 ↓
Mid Mid (pH 6-8) 1.97 6.86 -100.85 3 3 2 30 240.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(2R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-methyl-propyl]cyclo N-[(2R)-3-[(4aS,7aS)-3,4a,5,6,7,…

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 4.97 -36.66 2 3 1 29 239.383 5 ↓
Mid Mid (pH 6-8) 1.97 6.86 -105.19 3 3 2 30 240.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]butyl]cyclopropanamine N-[(3S)-3-[(4aS,7aS)-3,4a,5,6,7,…

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) 1.82 4.6 -37.91 2 3 1 29 239.383 5 ↓
Mid Mid (pH 6-8) 1.82 6.46 -106.08 3 3 2 30 240.391 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3R)-3-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]butyl]cyclopropanamine N-[(3R)-3-[(4aS,7aS)-3,4a,5,6,7,…

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) 1.82 4.56 -38.71 2 3 1 29 239.383 5 ↓
Mid Mid (pH 6-8) 1.82 6.2 -105.2 3 3 2 30 240.391 5 ↓

Parameters Provided:

ring.id = 101603
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 = 101603 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=101603&filter.purchasability=annotated

Embed Link to Results