UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[[(2S)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2S)-pyrrolidin-2-yl]methyl]…

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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) 1.79 4.89 -36.75 2 3 1 29 233.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R)-pyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2R)-pyrrolidin-2-yl]methyl]…

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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) 1.79 4.66 -37.38 2 3 1 29 233.335 2 ↓

Analogs

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Popular Name: 4-[[(2R,4R)-4-methoxypyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2R,4R)-4-methoxypyrrolidin-…

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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 4.43 -36.35 2 4 1 35 263.361 3 ↓
Hi High (pH 8-9.5) 1.49 2.14 -4.88 1 4 0 34 262.353 3 ↓
Mid Mid (pH 6-8) 1.49 3.5 -39.63 2 4 1 38 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2R,4S)-4-methoxypyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2R,4S)-4-methoxypyrrolidin-…

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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 4.38 -37.69 2 4 1 35 263.361 3 ↓
Hi High (pH 8-9.5) 1.49 2.17 -5.14 1 4 0 34 262.353 3 ↓
Mid Mid (pH 6-8) 1.49 3.55 -39.94 2 4 1 38 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,4R)-4-methoxypyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2S,4R)-4-methoxypyrrolidin-…

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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 4.39 -35.76 2 4 1 35 263.361 3 ↓
Hi High (pH 8-9.5) 1.49 2.15 -4.34 1 4 0 34 262.353 3 ↓
Mid Mid (pH 6-8) 1.49 3.49 -39.62 2 4 1 38 263.361 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine 4-[[(2S,4S)-4-methoxypyrrolidin-…

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 4.55 -36.22 2 4 1 35 263.361 3 ↓
Hi High (pH 8-9.5) 1.49 2.27 -5.08 1 4 0 34 262.353 3 ↓
Mid Mid (pH 6-8) 1.49 3.54 -40.08 2 4 1 38 263.361 3 ↓

Parameters Provided:

ring.id = 333325
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 = 333325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=333325&filter.purchasability=annotated

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