UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 10-formyl-9-hydroxy-3-methoxy-N,N,4,7-tetramethyl-6-oxo-benzo[c][1,5]benzodioxepine-1-carboxamide 10-formyl-9-hydroxy-3-methoxy-N,…

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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 7.06 -17.85 1 8 0 110 385.372 3 ↓
Hi High (pH 8-9.5) 2.39 7.98 -54.86 0 8 -1 113 384.364 3 ↓

Analogs

1598047
1598047

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Popular Name: methyl methyl

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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) 3.32 9.62 -14.98 0 8 0 105 386.356 5 ↓

Analogs

35017836
35017836
3197684
3197684

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Popular Name: 3,9-dimethoxy-4,7,10-trimethyl-6-oxo-benzo[c][1,5]benzodioxepine-1-carboxylic 3,9-dimethoxy-4,7,10-trimethyl-6…

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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) 3.72 9.33 -58.14 0 7 -1 102 357.338 3 ↓

Analogs

35017834
35017834
3197684
3197684

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Popular Name: methyl methyl

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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) 3.91 7.15 -13.04 1 7 0 99 358.346 3 ↓
Hi High (pH 8-9.5) 3.91 7.92 -48.68 0 7 -1 102 357.338 3 ↓

Analogs

35017848
35017848

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Popular Name: 10-(hydroxymethyl)-3,9-dimethoxy-4,7-dimethyl-6-oxo-benzo[c][1,5]benzodioxepine-1-carboxylic 10-(hydroxymethyl)-3,9-dimethoxy…

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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) 2.61 5.94 -58.93 1 8 -1 122 373.337 4 ↓

Analogs

35017846
35017846

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Popular Name: 9-hydroxy-10-(hydroxymethyl)-3-methoxy-4,7-dimethyl-6-oxo-benzo[c][1,5]benzodioxepine-1-carboxylic 9-hydroxy-10-(hydroxymethyl)-3-m…

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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) 2.54 3.81 -56.5 2 8 -1 133 359.31 3 ↓
Hi High (pH 8-9.5) 2.54 4.58 -112.76 1 8 -2 136 358.302 3 ↓

Analogs

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Popular Name: 4-(hydroxymethyl)-3,9-dimethoxy-7,10-dimethyl-6-oxo-benzo[c][1,5]benzodioxepine-1-carboxylic 4-(hydroxymethyl)-3,9-dimethoxy-…

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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) 2.61 5.99 -60.5 1 8 -1 122 373.337 4 ↓

Parameters Provided:

ring.id = 15139
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 = 15139 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=15139&filter.purchasability=annotated

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