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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: 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE 4-HYDROXY-7-METHOXY-3-(1-PHENYL-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 560 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 560 0.38 Binding ≤ 1μM
    Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 560 0.38 Binding ≤ 10μM

    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) 4.13 9.15 -41.53 0 4 -1 63 309.341 4 ↓
    Mid Mid (pH 6-8) 4.13 8.56 -17.44 1 4 0 60 310.349 4 ↓
    Mid Mid (pH 6-8) 4.13 7.98 -11.99 1 4 0 60 310.349 4 ↓

    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) 4.60 4.7 -15.67 0 4 0 56 350.414 5 ↓

    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) 4.60 4.72 -15.57 0 4 0 56 350.414 5 ↓

    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) 4.60 4.53 -22.37 0 4 0 56 350.414 5 ↓

    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) 4.60 4.53 -21.85 0 4 0 56 350.414 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]acetate 2-[[2-(3-benzyl-2-keto-4-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) 1.75 0.92 -57.06 1 7 -1 108 380.376 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]-4-methyl-valerate (2S)-2-[[2-(3-benzyl-2-keto-4-me…

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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) 2.85 2.39 -70.77 1 7 -1 108 436.484 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)propionic-acid-(3-benzyl-2-keto-4,7-dimethyl-chromen-5-yl)-ester (2S)-2-(tert-butoxycarbonylamino…

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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) 6.92 3.53 -13.73 1 7 0 94 451.519 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)butyric-acid-(3-benzyl-2-keto-4-methyl-chromen-7-yl)-ester (2S)-2-(tert-butoxycarbonylamino…

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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) 7.08 3.38 -15.19 1 7 0 94 451.519 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(tert-butoxycarbonylamino)butyric-acid-(3-benzyl-2-keto-4-methyl-chromen-7-yl)-ester (2R)-2-(tert-butoxycarbonylamino…

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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) 7.08 3.34 -16.52 1 7 0 94 451.519 9 ↓

    Analogs

    2152080
    2152080

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)butyric-acid-(3-benzyl-2-keto-4,8-dimethyl-chromen-7-yl)-ester (2S)-2-(tert-butoxycarbonylamino…

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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) 7.46 3.6 -17.14 1 7 0 94 465.546 9 ↓

    Analogs

    2152080
    2152080

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(tert-butoxycarbonylamino)butyric-acid-(3-benzyl-2-keto-4,8-dimethyl-chromen-7-yl)-ester (2R)-2-(tert-butoxycarbonylamino…

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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) 7.46 3.58 -16.2 1 7 0 94 465.546 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)-4-(methylthio)butyric-acid-(3-benzyl-6-chloro-2-keto-4-methyl-chro (2S)-2-(tert-butoxycarbonylamino…

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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) 7.61 14.9 -14.14 1 7 0 95 532.058 11 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)-4-methyl-valeric-acid-(3-benzyl-2-keto-4,8-dimethyl-chromen-7-yl)- (2S)-2-(tert-butoxycarbonylamino…

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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) 8.21 14.92 -16.23 1 7 0 95 493.6 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(tert-butoxycarbonylamino)acetic-acid-(3-benzyl-2-keto-4-methyl-chromen-7-yl)-ester 2-(tert-butoxycarbonylamino)acet…

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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 2.93 -16.94 1 7 0 94 423.465 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]hexanoate (2S)-2-[[2-(3-benzyl-2-keto-4-me…

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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) 3.14 2.14 -70.17 1 7 -1 108 436.484 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]hexanoate (2R)-2-[[2-(3-benzyl-2-keto-4-me…

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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) 3.14 2.14 -70.22 1 7 -1 109 436.484 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)propionic-acid-(3-benzyl-6-chloro-2-keto-4-methyl-chromen-7-yl)-est (2S)-2-(tert-butoxycarbonylamino…

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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) 7.15 3.39 -14.18 1 7 0 95 471.937 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(tert-butoxycarbonylamino)propionic-acid-(3-benzyl-2-keto-4,8-dimethyl-chromen-7-yl)-ester 3-(tert-butoxycarbonylamino)prop…

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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) 5.07 3.12 -22.44 1 7 0 95 451.519 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(tert-butoxycarbonylamino)-4-methyl-valeric-acid-(3-benzyl-6-chloro-2-keto-4-methyl-chromen-7 (2S)-2-(tert-butoxycarbonylamino…

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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) 8.38 14.82 -13.07 1 7 0 95 514.018 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]valerate (2S)-2-[[2-(3-benzyl-2-keto-4-me…

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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) 2.63 2.02 -70.28 1 7 -1 108 422.457 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-[[2-(3-benzyl-2-keto-4-methyl-chromen-7-yl)oxyacetyl]amino]valerate (2R)-2-[[2-(3-benzyl-2-keto-4-me…

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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) 2.63 2.02 -70.4 1 7 -1 108 422.457 9 ↓

    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) 5.43 4.76 -21.36 0 5 0 65 380.44 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 7-hydroxy-3-[(4-hydroxyphenyl)methyl]chromen-2-one 7-hydroxy-3-[(4-hydroxyphenyl)me…

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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) 2.92 4.66 -16.46 2 4 0 71 268.268 2 ↓
    Hi High (pH 8-9.5) 2.92 5.44 -48.98 1 4 -1 73 267.26 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-hydroxy-3-[(1R)-1-(3-hydroxyphenyl)-3-oxo-butyl]chromen-2-one 4-hydroxy-3-[(1R)-1-(3-hydroxyph…

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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) 2.53 6.89 -48.06 1 5 -1 91 323.324 4 ↓
    Mid Mid (pH 6-8) 2.53 5.65 -13.08 2 5 0 88 324.332 4 ↓

    Parameters Provided:

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    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 = 150519 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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