UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-amino-3-(3-thienylmethyl)quinazolin-4-one 6-amino-3-(3-thienylmethyl)quina…

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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) 1.29 5.92 -13.07 2 4 0 61 257.318 2 ↓

Analogs

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Popular Name: 2-(chloromethyl)-3-[(1S)-1-(3-thienyl)ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1S)-1-(3-th…

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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) 3.28 9.35 -11.23 0 3 0 35 304.802 3 ↓

Analogs

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Popular Name: 2-(chloromethyl)-3-[(1R)-1-(3-thienyl)ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1R)-1-(3-th…

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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) 3.28 9.48 -11.15 0 3 0 35 304.802 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1S)-1-(3-thienyl)ethyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1S)-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) 3.64 9.69 -8.97 0 3 0 35 318.829 3 ↓

Analogs

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Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1R)-1-(3-thienyl)ethyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1R)-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) 3.64 9.62 -9.33 0 3 0 35 318.829 3 ↓

Analogs

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Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1S)-1-(3-thienyl)ethyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1S)-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) 3.64 9.61 -10.67 0 3 0 35 318.829 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1R)-1-(3-thienyl)ethyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1R)-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) 3.64 9.32 -8.56 0 3 0 35 318.829 3 ↓

Parameters Provided:

ring.id = 115551
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 = 115551 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=115551&filter.purchasability=annotated

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