UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(2R)-2-methylazepan-1-yl]ethanamine (2R)-2-cyclopropyl-2-[(2R)-2-met…

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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) 1.75 5.29 -114.63 4 2 2 32 198.354 3 ↓
Hi High (pH 8-9.5) 1.75 3.62 -42.2 3 2 1 31 197.346 3 ↓
Mid Mid (pH 6-8) 1.75 4.85 -24.65 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(2S)-2-methylazepan-1-yl]ethanamine (2R)-2-cyclopropyl-2-[(2S)-2-met…

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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) 1.75 5.57 -111.18 4 2 2 32 198.354 3 ↓
Hi High (pH 8-9.5) 1.75 3.78 -43.54 3 2 1 31 197.346 3 ↓
Mid Mid (pH 6-8) 1.75 5.3 -25.9 3 2 1 30 197.346 3 ↓

Analogs

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Popular Name: (2R)-2-cyclopropyl-2-[(2R)-2-methylazepan-1-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2R)-2-met…

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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) 2.19 5.67 -105.83 4 2 2 32 212.381 3 ↓
Hi High (pH 8-9.5) 2.19 3.75 -42.63 3 2 1 31 211.373 3 ↓
Mid Mid (pH 6-8) 2.19 5.89 -26.44 3 2 1 30 211.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-[(2S)-2-methylazepan-1-yl]propan-1-amine (2R)-2-cyclopropyl-2-[(2S)-2-met…

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) 2.19 5.57 -109.3 4 2 2 32 212.381 3 ↓
Hi High (pH 8-9.5) 2.19 4.07 -40.52 3 2 1 31 211.373 3 ↓
Mid Mid (pH 6-8) 2.19 5.91 -26.04 3 2 1 30 211.373 3 ↓

Parameters Provided:

ring.id = 502734
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 = 502734 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=502734&filter.purchasability=annotated

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