UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-hydroxybenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(2-hydroxybenzoyl)-1,3,8-triaz…

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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) 0.47 -0.65 -14.53 3 7 0 99 289.291 1 ↓
Hi High (pH 8-9.5) 0.66 -3.29 -47.64 2 7 -1 105 288.283 1 ↓

Analogs

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Popular Name: 8-(2-chloro-4-fluoro-benzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(2-chloro-4-fluoro-benzoyl)-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) 0.75 2.45 -14.43 2 6 0 79 325.727 1 ↓
Hi High (pH 8-9.5) 0.94 -0.19 -45.61 1 6 -1 85 324.719 1 ↓

Analogs

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Popular Name: 8-(2-bromo-4-fluoro-benzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(2-bromo-4-fluoro-benzoyl)-1,3…

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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) 0.88 2.54 -14.16 2 6 0 79 370.178 1 ↓
Hi High (pH 8-9.5) 1.07 -0.1 -45.36 1 6 -1 85 369.17 1 ↓

Analogs

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Popular Name: 8-[4-(dimethylamino)-3-fluoro-benzoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-[4-(dimethylamino)-3-fluoro-be…

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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) 0.18 2.76 -15.88 2 7 0 82 334.351 2 ↓
Hi High (pH 8-9.5) 0.36 0.14 -46.09 1 7 -1 88 333.343 2 ↓

Analogs

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Popular Name: 8-(2,3-dichlorobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(2,3-dichlorobenzoyl)-1,3,8-tr…

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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) 1.24 2.85 -16.3 2 6 0 79 342.182 1 ↓
Hi High (pH 8-9.5) 1.43 0.21 -48.07 1 6 -1 85 341.174 1 ↓

Analogs

46659181
46659181
46705337
46705337
57529855
57529855
12562815
12562815
14118383
14118383

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(3-aminobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(3-aminobenzoyl)-1,3,8-triazas…

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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) -0.96 -0.25 -13.69 4 7 0 105 288.307 1 ↓
Hi High (pH 8-9.5) -0.78 -2.93 -45.98 3 7 -1 111 287.299 1 ↓

Analogs

46659181
46659181
57529855
57529855
58222755
58222755
12562815
12562815
11694022
11694022

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Popular Name: 8-(4-aminobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(4-aminobenzoyl)-1,3,8-triazas…

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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) -0.94 -0.29 -14.27 4 7 0 105 288.307 1 ↓
Hi High (pH 8-9.5) -0.76 -2.93 -46.71 3 7 -1 111 287.299 1 ↓

Analogs

46659181
46659181
57529855
57529855
58222755
58222755
12562815
12562815
11694022
11694022

Draw Identity 99% 90% 80% 70%

Popular Name: 8-(2-aminobenzoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione 8-(2-aminobenzoyl)-1,3,8-triazas…

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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) -0.58 -0.1 -12.23 4 7 0 105 288.307 1 ↓
Hi High (pH 8-9.5) -0.40 -2.73 -44.37 3 7 -1 111 287.299 1 ↓

Parameters Provided:

ring.id = 145872
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 = 145872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=145872&filter.purchasability=annotated

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