UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34539490
34539490

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Popular Name: (2S,4S)-4-(2-adamantylamino)-N-ethyl-1-isopropyl-pyrrolidine-2-carboxamide (2S,4S)-4-(2-adamantylamino)-N-e…

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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) 3.16 6.39 -43.48 3 4 1 49 334.528 5 ↓
Mid Mid (pH 6-8) 3.16 7.72 -40.29 3 4 1 46 334.528 5 ↓
Mid Mid (pH 6-8) 3.16 8.48 -119.3 4 4 2 50 335.536 5 ↓

Analogs

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Popular Name: (2S,4R)-4-(2-adamantylamino)-N,1-diisopropyl-pyrrolidine-2-carboxamide (2S,4R)-4-(2-adamantylamino)-N,1…

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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) 3.46 7.1 -49.02 3 4 1 49 348.555 5 ↓
Hi High (pH 8-9.5) 3.46 6.27 -6.75 2 4 0 44 347.547 5 ↓
Mid Mid (pH 6-8) 3.46 9.16 -124.68 4 4 2 50 349.563 5 ↓

Analogs

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Popular Name: (2S,4S)-4-(2-adamantylamino)-1-isopropyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (2S,4S)-4-(2-adamantylamino)-1-i…

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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) 2.77 5.26 -47.66 3 5 1 58 364.554 7 ↓
Hi High (pH 8-9.5) 2.77 4.62 -7.46 2 5 0 54 363.546 7 ↓
Mid Mid (pH 6-8) 2.77 7.34 -121.77 4 5 2 59 365.562 7 ↓

Parameters Provided:

ring.id = 22685
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 = 22685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22685&filter.purchasability=annotated

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