UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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

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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) 2.51 4.28 -43.89 3 3 1 40 261.389 3 ↓
Hi High (pH 8-9.5) 2.51 4.55 -3.15 2 3 0 38 260.381 3 ↓
Lo Low (pH 4.5-6) 2.51 6.06 -32.7 3 3 1 40 261.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.51 4.14 -43.25 3 3 1 40 261.389 3 ↓
Hi High (pH 8-9.5) 2.51 3.95 -2.63 2 3 0 38 260.381 3 ↓
Lo Low (pH 4.5-6) 2.51 6.47 -32.43 3 3 1 40 261.389 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.31 4.08 -3.88 2 3 0 38 246.354 3 ↓
Mid Mid (pH 6-8) 2.31 6.31 -37.25 3 3 1 40 247.362 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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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) 2.31 4.22 -3.36 2 3 0 38 246.354 3 ↓
Mid Mid (pH 6-8) 2.31 6.31 -38.31 3 3 1 40 247.362 3 ↓

Parameters Provided:

ring.id = 30678
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 = 30678 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30678&filter.purchasability=annotated

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