UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3,8-diazaspiro[4.5]decan-3-ylmethyl)-5-methyl-phenol 2-(3,8-diazaspiro[4.5]decan-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) 2.15 5.87 -98.46 4 3 2 41 262.397 2 ↓

Analogs

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Popular Name: 3-[(4-isopropylphenyl)methyl]-3,8-diazaspiro[4.5]decane 3-[(4-isopropylphenyl)methyl]-3,…

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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) 3.29 9.88 -100.25 3 2 2 21 274.452 3 ↓
Hi High (pH 8-9.5) 3.29 7.37 -40.14 2 2 1 20 273.444 3 ↓

Analogs

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Popular Name: 2-tert-butyl-6-(3,8-diazaspiro[4.5]decan-3-ylmethyl)phenol 2-tert-butyl-6-(3,8-diazaspiro[4…

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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 8.04 -102.25 4 3 2 41 304.478 3 ↓
Hi High (pH 8-9.5) 3.17 5.5 -40.7 3 3 1 40 303.47 3 ↓

Analogs

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Popular Name: 4-(3,8-diazaspiro[4.5]decan-3-ylmethyl)-N-methyl-benzenesulfonamide 4-(3,8-diazaspiro[4.5]decan-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) 0.85 4.15 -112.46 4 5 2 67 325.478 4 ↓
Hi High (pH 8-9.5) 0.85 1.64 -48.44 3 5 1 66 324.47 4 ↓

Analogs

44511713
44511713

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Popular Name: 2,4-dichloro-6-(3,8-diazaspiro[4.5]decan-3-ylmethyl)phenol 2,4-dichloro-6-(3,8-diazaspiro[4…

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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 6.32 -107.38 4 3 2 41 317.26 2 ↓
Hi High (pH 8-9.5) 2.77 3.79 -41.94 3 3 1 40 316.252 2 ↓
Mid Mid (pH 6-8) 2.77 7.2 -77.04 3 3 1 44 316.252 2 ↓

Parameters Provided:

ring.id = 533993
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 = 533993 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=533993&filter.purchasability=annotated

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