UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (6E)-6-[4-(4-benzylpiperazin-1-yl)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one (6E)-6-[4-(4-benzylpiperazin-1-y…

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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) 4.90 10.54 -10.14 1 5 0 52 396.494 4 ↓
Mid Mid (pH 6-8) 4.45 11.6 -43.75 2 5 1 53 397.502 3 ↓
Mid Mid (pH 6-8) 4.45 13.82 -132.49 3 5 2 55 398.51 3 ↓

Analogs

6696067
6696067

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Popular Name: 4-(4-benzylpiperazin-1-yl)-2-(4-propoxyphenyl)quinazoline 4-(4-benzylpiperazin-1-yl)-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) 6.10 13.94 -8.84 0 5 0 41 438.575 7 ↓
Mid Mid (pH 6-8) 6.10 16.49 -101.45 2 5 2 44 440.591 7 ↓
Mid Mid (pH 6-8) 6.10 14.27 -25.74 1 5 1 43 439.583 7 ↓

Analogs

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Popular Name: 4-(4-benzylpiperazin-1-yl)-2-(3-nitrophenyl)quinazoline 4-(4-benzylpiperazin-1-yl)-2-(3-…

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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) 5.10 13.6 -11.35 0 7 0 78 425.492 5 ↓

Analogs

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Popular Name: 4-(4-benzylpiperazin-1-yl)-2-(2-fluorophenyl)quinazoline 4-(4-benzylpiperazin-1-yl)-2-(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) 5.29 15.71 -104.82 2 4 2 35 400.501 4 ↓
Mid Mid (pH 6-8) 5.29 13.15 -11.35 0 4 0 32 398.485 4 ↓
Mid Mid (pH 6-8) 5.29 13.5 -27.72 1 4 1 34 399.493 4 ↓

Analogs

25146941
25146941

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Popular Name: 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenyl-quinazoline 4-[4-[(4-chlorophenyl)methyl]pip…

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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) 5.85 13.76 -26.23 1 4 1 34 415.948 4 ↓
Mid Mid (pH 6-8) 5.85 13.75 -25.65 1 4 1 34 415.948 4 ↓
Mid Mid (pH 6-8) 5.85 13.42 -9.4 0 4 0 32 414.94 4 ↓

Analogs

6696065
6696065

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Popular Name: 4-(4-benzylpiperazin-1-yl)-2-(p-tolyl)quinazoline 4-(4-benzylpiperazin-1-yl)-2-(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) 5.62 13.59 -9.17 0 4 0 32 394.522 4 ↓
Mid Mid (pH 6-8) 5.62 13.91 -24.46 1 4 1 34 395.53 4 ↓
Mid Mid (pH 6-8) 5.62 13.92 -24.73 1 4 1 34 395.53 4 ↓

Parameters Provided:

ring.id = 114843
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 = 114843 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=114843&filter.purchasability=annotated

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