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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(4-methyl-1-piperidyl)ethyl]spiro[3H-quinazoline-2,1'-cyclopentane]-4-one 1-[2-(4-methyl-1-piperidyl)ethyl…

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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) 3.68 9.44 -49.89 2 4 1 37 328.48 3 ↓
    Hi High (pH 8-9.5) 3.68 7.2 -8.56 1 4 0 36 327.472 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(4-phenylpiperazin-1-yl)ethyl]spiro[3H-quinazoline-2,1'-cyclopentane]-4-one 1-[2-(4-phenylpiperazin-1-yl)eth…

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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) 4.12 8.64 -11.31 1 5 0 39 390.531 4 ↓
    Mid Mid (pH 6-8) 4.12 10.86 -57.49 2 5 1 40 391.539 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-(4-phenyl-1-piperidyl)ethyl]spiro[3H-quinazoline-2,1'-cyclopentane]-4-one 1-[2-(4-phenyl-1-piperidyl)ethyl…

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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) 5.00 12.27 -55.87 2 4 1 37 390.551 4 ↓
    Hi High (pH 8-9.5) 5.00 10.03 -9.68 1 4 0 36 389.543 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)spiro[1H-quinazoline-2,1'-cyclopentane]-4-one 3-(2,3-dihydro-1,4-benzodioxin-6…

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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) 3.71 7.64 -12.96 1 5 0 51 336.391 1 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-methoxyphenyl)spiro[1H-quinazoline-2,1'-cyclopentane]-4-one 3-(3-methoxyphenyl)spiro[1H-quin…

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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) 4.23 7.62 -12.27 1 4 0 42 308.381 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 8-methylspiro[1,3-dihydroquinazoline-2,1'-cyclopentane]-4-one 8-methylspiro[1,3-dihydroquinazo…

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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) 1.72 4.25 -9.08 2 3 0 41 216.284 0 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.29 5.89 -11.14 1 4 0 42 274.364 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: spiro[cyclopentane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 3'-butyl- spiro[cyclopentane-1,2'(1'H)-qui…

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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) 3.47 7.6 -9.75 1 3 0 32 258.365 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 3.24 7.55 -8.51 1 3 0 32 258.365 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 3.24 7.6 -8.8 1 3 0 32 258.365 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: spiro[cyclopentane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 3'-(phenylmethyl)- spiro[cyclopentane-1,2'(1'H)-qui…

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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) 3.43 8.7 -11.06 1 3 0 32 292.382 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: spiro[cyclopentane-1,2'(1'H)-quinazolin]-4'(3'H)-one, 3'-(2-furanylmethyl)- spiro[cyclopentane-1,2'(1'H)-qui…

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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) 2.69 6.96 -12.82 1 4 0 45 282.343 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2,4-dimethoxyphenyl)spiro[1H-quinazoline-2,1'-cyclopentane]-4-one 3-(2,4-dimethoxyphenyl)spiro[1H-…

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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) 4.24 7.14 -13.04 1 5 0 51 338.407 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(1,3-benzodioxol-5-ylmethyl)spiro[1H-quinazoline-2,1'-cyclopentane]-4-one 3-(1,3-benzodioxol-5-ylmethyl)sp…

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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) 3.32 7.37 -15.41 1 5 0 51 336.391 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-isobutylspiro[1H-quinazoline-2,1'-cyclopentane]-4-one 3-isobutylspiro[1H-quinazoline-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) 3.16 7.28 -9.27 1 3 0 32 258.365 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.68 6.63 -9.94 1 3 0 32 242.322 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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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) 2.91 6.82 -9.8 1 3 0 32 244.338 2 ↓

    Parameters Provided:

    ring.id = 197404
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 = 197404 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=197404&filter.purchasability=annotated

    Embed Link to Results

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