UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45618569
45618569

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Popular Name: 3-[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]-1,2,3-benzotriazin-4-one 3-[(2S)-3-(2,5-dichlorophenoxy)-…

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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) 3.23 5.32 -12.31 1 6 0 77 366.204 5 ↓

Analogs

45618566
45618566

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Popular Name: 3-[(2R)-3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]-1,2,3-benzotriazin-4-one 3-[(2R)-3-(2,5-dichlorophenoxy)-…

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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) 3.23 4.67 -13.63 1 6 0 77 366.204 5 ↓

Analogs

45618804
45618804

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Popular Name: 3-[(2R)-3-(2,5-dimethylphenoxy)-2-hydroxy-propyl]-1,2,3-benzotriazin-4-one 3-[(2R)-3-(2,5-dimethylphenoxy)-…

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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 5.01 -13.72 1 6 0 77 325.368 5 ↓

Analogs

45618801
45618801

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Popular Name: 3-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxy-propyl]-1,2,3-benzotriazin-4-one 3-[(2S)-3-(2,5-dimethylphenoxy)-…

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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 5.62 -12.43 1 6 0 77 325.368 5 ↓

Analogs

45619179
45619179

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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) 2.12 4.26 -16.27 1 8 0 104 355.35 7 ↓

Analogs

45619176
45619176

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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) 2.12 4.88 -15.09 1 8 0 104 355.35 7 ↓

Analogs

14233934
14233934

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Popular Name: 3-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one 3-[(2S)-2-hydroxy-3-(3-methylphe…

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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) 2.37 4.95 -12.66 1 6 0 77 311.341 5 ↓

Analogs

14233929
14233929

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Popular Name: 3-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-1,2,3-benzotriazin-4-one 3-[(2R)-2-hydroxy-3-(3-methylphe…

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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) 2.37 4.27 -13.99 1 6 0 77 311.341 5 ↓

Analogs

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Popular Name: 3-[3-(4-nitrophenoxy)propyl]-1,2,3-benzotriazin-4-one 3-[3-(4-nitrophenoxy)propyl]-1,2…

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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) 2.82 7.4 -14.07 0 8 0 103 326.312 6 ↓

Analogs

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Popular Name: 3-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-1,2,3-benzotriazin-4-one 3-[(2R)-2-hydroxy-3-[3-(trifluor…

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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) 2.82 4.6 -15.22 1 6 0 77 365.311 6 ↓

Parameters Provided:

ring.id = 16402
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 = 16402 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=16402&filter.purchasability=annotated

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