UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[5-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]pentyl]cyclopropanamine N-[5-[(4aR,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) 2.27 5.51 -36.98 2 3 1 29 253.41 7 ↓
Mid Mid (pH 6-8) 2.27 7.73 -87.85 3 3 2 30 254.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]pentyl]cyclopropanamine N-[5-[(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) 2.27 5.67 -36.63 2 3 1 29 253.41 7 ↓
Mid Mid (pH 6-8) 2.27 7.71 -89.05 3 3 2 30 254.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]pentyl]cyclopropanamine N-[5-[(4aR,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) 2.27 5.66 -36.6 2 3 1 29 253.41 7 ↓
Mid Mid (pH 6-8) 2.27 7.73 -89.15 3 3 2 30 254.418 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 2.27 5.48 -36.88 2 3 1 29 253.41 7 ↓
Mid Mid (pH 6-8) 2.27 7.74 -87.85 3 3 2 30 254.418 7 ↓

Parameters Provided:

ring.id = 253490
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 = 253490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=253490&filter.purchasability=annotated

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