UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(3-azaspiro[5.5]undecan-3-yl)-4-chloro-phenyl]methanamine [2-(3-azaspiro[5.5]undecan-3-yl)…

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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) 4.22 8.62 -49.19 3 2 1 31 293.862 2 ↓
Hi High (pH 8-9.5) 4.22 8.42 -1.29 2 2 0 29 292.854 2 ↓

Analogs

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Popular Name: 2-(3-azaspiro[5.5]undecan-3-yl)-4-chloro-benzamidine 2-(3-azaspiro[5.5]undecan-3-yl)-…

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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) 3.42 8.25 -34.68 4 3 1 55 306.861 2 ↓
Hi High (pH 8-9.5) 3.42 9.23 -2.67 3 3 0 53 305.853 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-azaspiro[5.5]undecan-3-yl)-3-chloro-phenyl]methanamine [4-(3-azaspiro[5.5]undecan-3-yl)…

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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) 4.22 8.46 -46.03 3 2 1 31 293.862 2 ↓
Hi High (pH 8-9.5) 4.22 8.06 -2.21 2 2 0 29 292.854 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-azaspiro[5.5]undecan-3-yl)-3-chloro-benzamidine 4-(3-azaspiro[5.5]undecan-3-yl)-…

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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) 3.42 8.32 -33.65 4 3 1 55 306.861 2 ↓
Lo Low (pH 4.5-6) 3.42 8.51 -89.53 5 3 2 56 307.869 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-2-(3-azaspiro[5.5]undecan-3-yl)benzoic 4-amino-2-(3-azaspiro[5.5]undeca…

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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) 3.53 8.81 -55.03 2 4 -1 69 287.383 2 ↓
Mid Mid (pH 6-8) 3.53 8.67 -36.2 3 4 0 71 288.391 2 ↓

Parameters Provided:

ring.id = 272197
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 = 272197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=272197&filter.purchasability=annotated

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