UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(chloromethyl)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazole (5S)-5-(chloromethyl)-3-[(3R)-te…

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) 1.69 4.12 -8.09 0 3 0 31 203.669 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-5-(chloromethyl)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazole (5S)-5-(chloromethyl)-3-[(3S)-te…

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) 1.69 4.11 -8.09 0 3 0 31 203.669 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(chloromethyl)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazole (5R)-5-(chloromethyl)-3-[(3R)-te…

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) 1.69 4.12 -7.86 0 3 0 31 203.669 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(chloromethyl)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazole (5R)-5-(chloromethyl)-3-[(3S)-te…

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) 1.69 4.11 -7.89 0 3 0 31 203.669 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-[(3R)-tetrahydropyran-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) -0.11 0.88 -45.32 3 4 1 58 185.247 2 ↓
Hi High (pH 8-9.5) -0.11 0.51 -6.34 2 4 0 57 184.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanamine [(5S)-3-[(3S)-tetrahydropyran-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) -0.11 0.87 -45.37 3 4 1 58 185.247 2 ↓
Hi High (pH 8-9.5) -0.11 0.49 -6.33 2 4 0 57 184.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-[(3R)-tetrahydropyran-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) -0.11 0.92 -43.73 3 4 1 58 185.247 2 ↓
Hi High (pH 8-9.5) -0.11 0.49 -7.54 2 4 0 57 184.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanamine [(5R)-3-[(3S)-tetrahydropyran-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) -0.11 0.9 -44.02 3 4 1 58 185.247 2 ↓
Hi High (pH 8-9.5) -0.11 0.48 -7.57 2 4 0 57 184.239 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanol [(5S)-3-[(3R)-tetrahydropyran-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) 0.45 0.19 -9.91 1 4 0 51 185.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5S)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanol [(5S)-3-[(3S)-tetrahydropyran-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) 0.45 0.18 -9.91 1 4 0 51 185.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(3R)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanol [(5R)-3-[(3R)-tetrahydropyran-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) 0.45 0.18 -9.54 1 4 0 51 185.223 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(5R)-3-[(3S)-tetrahydropyran-3-yl]-4,5-dihydroisoxazol-5-yl]methanol [(5R)-3-[(3S)-tetrahydropyran-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) 0.45 0.17 -9.61 1 4 0 51 185.223 2 ↓

Parameters Provided:

ring.id = 507572
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 = 507572 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=507572&filter.purchasability=annotated

Embed Link to Results