UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41515065
41515065
41584957
41584957

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Popular Name: 3-chloro-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one 3-chloro-7-hydroxy-8-[(4-methylp…

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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) 2.01 3.98 -46.93 2 5 1 58 309.773 2 ↓
Hi High (pH 8-9.5) 2.01 1.62 -9.43 1 5 0 57 308.765 2 ↓

Analogs

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Popular Name: 3-chloro-7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]chromen-4-one 3-chloro-7-hydroxy-8-[[4-(2-hydr…

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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) 1.38 1.34 -49.61 3 6 1 78 339.799 4 ↓
Hi High (pH 8-9.5) 1.38 -0.34 -43.16 1 6 -1 80 337.783 4 ↓
Mid Mid (pH 6-8) 1.38 1.42 -45.49 3 6 1 78 339.799 4 ↓

Analogs

41584957
41584957
41514020
41514020

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Popular Name: 3-chloro-8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-chromen-4-one 3-chloro-8-[(4-ethylpiperazin-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) 2.39 4.66 -45.86 2 5 1 58 323.8 3 ↓
Hi High (pH 8-9.5) 2.39 2.39 -9.24 1 5 0 57 322.792 3 ↓

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) 2.46 3.79 -14.09 1 7 0 83 366.801 4 ↓
Hi High (pH 8-9.5) 2.46 4.38 -42.83 0 7 -1 86 365.793 4 ↓
Mid Mid (pH 6-8) 2.46 6.02 -58.65 2 7 1 84 367.809 4 ↓

Parameters Provided:

ring.id = 538240
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 = 538240 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=538240&filter.purchasability=annotated

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