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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-fluoro-4-[(9-methyl-5-oxo-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)methyl]benzonitrile 3-fluoro-4-[(9-methyl-5-oxo-2,4,…

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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) 1.04 3.29 -13.2 0 6 0 77 283.266 2 ↓

Analogs

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Popular Name: 5-[(3-bromo-4-fluoro-phenyl)methyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-one 5-[(3-bromo-4-fluoro-phenyl)meth…

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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) 2.10 8.51 -15.34 0 5 0 53 337.152 2 ↓

Analogs

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Popular Name: 5-[(4-fluorophenyl)methyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-one 5-[(4-fluorophenyl)methyl]-1-met…

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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) 1.36 7.92 -16.91 0 5 0 53 258.256 2 ↓

Analogs

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Popular Name: 5-[(2-isopropoxy-5-nitro-phenyl)methyl]-1-methyl-pyrazolo[3,4-d]pyrimidin-4-one 5-[(2-isopropoxy-5-nitro-phenyl)…

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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) 1.88 9.44 -17.25 0 9 0 108 343.343 5 ↓

Analogs

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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) 1.12 8.67 -13.12 0 7 0 79 316.292 4 ↓

Parameters Provided:

ring.id = 41410
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 = 41410 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=41410&filter.purchasability=annotated

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