UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(cyclopropylamino)adamantane-2-carbonitrile 2-(cyclopropylamino)adamantane-2…

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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) 3.09 5.83 -5.24 1 2 0 36 216.328 2 ↓
Mid Mid (pH 6-8) 3.09 6.97 -38.75 2 2 1 40 217.336 2 ↓

Analogs

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Popular Name: 2-(cyclopropylamino)adamantane-2-carboxamide 2-(cyclopropylamino)adamantane-2…

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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) 2.04 3.62 -40.27 4 3 1 60 235.351 3 ↓
Hi High (pH 8-9.5) 2.04 2.93 -5.84 3 3 0 55 234.343 3 ↓

Analogs

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Popular Name: 2-(cyclopropylamino)adamantane-2-carboxylic 2-(cyclopropylamino)adamantane-2…

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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) 0.57 7.22 -32.43 2 3 0 57 235.327 3 ↓

Analogs

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Popular Name: methyl 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) 3.17 7.55 -34.69 2 3 1 43 250.362 4 ↓
Hi High (pH 8-9.5) 3.17 6.43 -4.27 1 3 0 38 249.354 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.54 8.48 -34.22 2 3 1 43 264.389 5 ↓
Mid Mid (pH 6-8) 3.54 7.36 -4.16 1 3 0 38 263.381 5 ↓

Parameters Provided:

ring.id = 384436
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 = 384436 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=384436&filter.purchasability=annotated

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