UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: propyl propyl

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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) 2.73 9.35 -41.85 1 6 1 52 369.917 5 ↓

Analogs

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Popular Name: propyl propyl

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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) 2.73 9.57 -38.35 1 6 1 52 369.917 5 ↓

Analogs

44513477
44513477

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Popular Name: (5S)-3-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3,7-diazaspiro[4.5]decane (5S)-3-[(5-chloro-1,3-dimethyl-p…

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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) 1.18 4.06 -43.85 2 4 1 38 283.827 2 ↓
Mid Mid (pH 6-8) 1.18 6.54 -106.38 3 4 2 39 284.835 2 ↓

Analogs

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Popular Name: (5R)-3-[(5-chloro-1,3-dimethyl-pyrazol-4-yl)methyl]-3,7-diazaspiro[4.5]decane (5R)-3-[(5-chloro-1,3-dimethyl-p…

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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) 1.18 4.05 -44.42 2 4 1 38 283.827 2 ↓
Mid Mid (pH 6-8) 1.18 6.55 -103.53 3 4 2 39 284.835 2 ↓

Analogs

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Popular Name: 2-methyl-1-[(5R)-2-[(1-vinylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]propan-1-one 2-methyl-1-[(5R)-2-[(1-vinylpyra…

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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) 1.50 9.6 -47.05 1 5 1 43 317.457 4 ↓

Analogs

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Popular Name: 2-methyl-1-[(5S)-2-[(1-vinylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-9-yl]propan-1-one 2-methyl-1-[(5S)-2-[(1-vinylpyra…

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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) 1.50 9.58 -42.09 1 5 1 43 317.457 4 ↓

Parameters Provided:

ring.id = 538922
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 = 538922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538922&filter.purchasability=annotated

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