UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(4-benzyl-1,4-oxazin-3-yl)-1-phenyl-methanimine N-(4-benzyl-1,4-oxazin-3-yl)-1-p…

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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) -1.00 11.18 -40.64 0 3 1 25 277.347 4 ↓
Mid Mid (pH 6-8) -3.66 11.02 -8.13 0 3 0 25 276.339 4 ↓

Analogs

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Popular Name: N-(2,2-dimethoxyethyl)-2H-pyrido[2,3-e][1,4]oxazin-3-amine N-(2,2-dimethoxyethyl)-2H-pyrido…

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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) 0.63 2.06 -11.84 1 6 0 65 237.259 5 ↓
Lo Low (pH 4.5-6) 0.63 2.36 -28.22 2 6 1 66 238.267 5 ↓

Analogs

4344095
4344095

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Popular Name: 2H-1,4-Benzoxazin-2-ol, 2,3-diphenyl- 2H-1,4-Benzoxazin-2-ol, 2,3-diph…

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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) 4.42 -1.33 -10.71 1 3 0 41 301.345 2 ↓

Analogs

4344093
4344093

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Popular Name: 2H-1,4-Benzoxazin-2-ol, 2,3-diphenyl- 2H-1,4-Benzoxazin-2-ol, 2,3-diph…

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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) 4.42 -0.99 -10.82 1 3 0 41 301.345 2 ↓

Analogs

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Popular Name: (4R)-4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine (4R)-4-(4-methylsulfonylphenyl)-…

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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) 2.94 7.73 -15.04 0 4 0 48 325.389 2 ↓

Analogs

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Popular Name: (4S)-4-(4-methylsulfonylphenyl)-4H-pyrrolo[2,1-c][1,4]benzoxazine (4S)-4-(4-methylsulfonylphenyl)-…

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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) 2.94 7.42 -15.32 0 4 0 48 325.389 2 ↓

Analogs

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Popular Name: methyl(trifluoromethyl)BLAHone methyl(trifluoromethyl)BLAHone

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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) 2.72 8.03 -13.58 0 5 0 57 333.269 1 ↓
Lo Low (pH 4.5-6) 2.72 8.36 -31.84 1 5 1 58 334.277 1 ↓

Parameters Provided:

ring.id = 127089
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 = 127089 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=127089&filter.purchasability=annotated

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