UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-(2-chloro-5-fluoro-benzoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one 2-[[4-(2-chloro-5-fluoro-benzoyl…

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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) 2.84 10.33 -20.11 0 6 0 63 474.891 6 ↓
Mid Mid (pH 6-8) 2.84 12.6 -68.57 1 6 1 64 475.899 6 ↓

Analogs

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Popular Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(3,5-dimethylphenyl)methoxy]-…

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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) 3.66 11.74 -24.27 0 7 0 72 476.573 8 ↓
Mid Mid (pH 6-8) 3.66 14.02 -68.61 1 7 1 73 477.581 8 ↓

Analogs

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Popular Name: 2-[[4-(2,3-difluoro-4-methyl-benzoyl)piperazin-1-yl]methyl]-5-[(4-fluorophenyl)methoxy]pyran-4-one 2-[[4-(2,3-difluoro-4-methyl-ben…

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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) 2.70 10.55 -25.32 0 6 0 63 472.463 6 ↓
Mid Mid (pH 6-8) 2.70 12.83 -75.13 1 6 1 64 473.471 6 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methoxy]-2-[[4-(3-dimethylaminobenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(2-chlorophenyl)methoxy]-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) 2.61 10.63 -17.96 0 7 0 66 481.98 7 ↓
Mid Mid (pH 6-8) 2.61 12.91 -63.67 1 7 1 67 482.988 7 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methoxy]-2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(2-chlorophenyl)methoxy]-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) 3.47 10.83 -20.4 0 7 0 72 482.964 8 ↓
Mid Mid (pH 6-8) 3.47 13.1 -64.26 1 7 1 73 483.972 8 ↓

Analogs

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Popular Name: 4-[4-[[5-[(4-tert-butylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazine-1-carbonyl]benzonitrile 4-[4-[[5-[(4-tert-butylphenyl)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) 3.36 12.53 -22.95 0 7 0 87 485.584 7 ↓
Mid Mid (pH 6-8) 3.36 14.74 -73.62 1 7 1 88 486.592 7 ↓

Analogs

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Popular Name: 2-[[4-(2-chloro-5-fluoro-benzoyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one 2-[[4-(2-chloro-5-fluoro-benzoyl…

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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) 3.50 11.7 -20.64 0 6 0 63 484.955 6 ↓
Mid Mid (pH 6-8) 3.50 13.98 -67.44 1 6 1 64 485.963 6 ↓

Analogs

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Popular Name: N-[4-[4-[[5-[(3,5-dimethylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazine-1-carbonyl]phenyl]aceta N-[4-[4-[[5-[(3,5-dimethylphenyl…

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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) 1.95 9.72 -26.67 1 8 0 92 489.572 7 ↓
Mid Mid (pH 6-8) 1.95 12.04 -71.36 2 8 1 93 490.58 7 ↓

Analogs

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Popular Name: 2-[[4-(2-chloro-5-fluoro-benzoyl)piperazin-1-yl]methyl]-5-[(2-chlorophenyl)methoxy]pyran-4-one 2-[[4-(2-chloro-5-fluoro-benzoyl…

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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) 3.30 10.8 -17.1 0 6 0 63 491.346 6 ↓
Mid Mid (pH 6-8) 3.30 13.07 -63.53 1 6 1 64 492.354 6 ↓

Analogs

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Popular Name: N-[4-[4-[[5-[(2-chlorophenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazine-1-carbonyl]phenyl]acetamide N-[4-[4-[[5-[(2-chlorophenyl)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) 1.75 9.1 -24.48 1 8 0 92 495.963 7 ↓
Mid Mid (pH 6-8) 1.75 11.37 -69.12 2 8 1 93 496.971 7 ↓

Analogs

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Popular Name: 2-[[4-(2-ethoxybenzoyl)piperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one 2-[[4-(2-ethoxybenzoyl)piperazin…

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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) 3.27 11.33 -23.69 0 7 0 72 494.613 9 ↓
Mid Mid (pH 6-8) 3.27 13.61 -69.04 1 7 1 73 495.621 9 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methoxy]-2-[[4-(2,3-difluoro-4-methyl-benzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(2-chlorophenyl)methoxy]-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 11.02 -22.12 0 6 0 63 488.918 6 ↓
Mid Mid (pH 6-8) 3.16 13.3 -69.93 1 6 1 64 489.926 6 ↓

Analogs

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Popular Name: 2-[[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methyl]-5-[(3,5-dimethylphenyl)methoxy]pyran-4-one 2-[[4-(3,5-dimethoxybenzoyl)pipe…

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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) 2.77 9.68 -21.57 0 8 0 81 492.572 8 ↓
Mid Mid (pH 6-8) 2.77 11.95 -67.69 1 8 1 83 493.58 8 ↓

Analogs

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Popular Name: 5-[(2-chlorophenyl)methoxy]-2-[[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(2-chlorophenyl)methoxy]-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) 2.57 8.89 -19.29 0 8 0 81 498.963 8 ↓
Mid Mid (pH 6-8) 2.57 11.17 -64.66 1 8 1 83 499.971 8 ↓

Analogs

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Popular Name: N-[4-[4-[[5-[(4-methylsulfanylphenyl)methoxy]-4-oxo-pyran-2-yl]methyl]piperazine-1-carbonyl]phenyl]a N-[4-[4-[[5-[(4-methylsulfanylph…

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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) 1.55 9.6 -27.58 1 8 0 92 507.612 8 ↓
Mid Mid (pH 6-8) 1.55 11.88 -73.69 2 8 1 93 508.62 8 ↓

Analogs

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Popular Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]pyran-4-one 5-[(3,5-dimethylphenyl)methoxy]-…

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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) 3.60 12.02 -19.64 0 6 0 63 500.517 7 ↓
Mid Mid (pH 6-8) 3.60 14.29 -67.02 1 6 1 64 501.525 7 ↓

Analogs

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Popular Name: 5-[(4-tert-butylphenyl)methoxy]-2-[[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(4-tert-butylphenyl)methoxy]-…

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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) 4.81 13.97 -19.29 0 6 0 63 502.655 7 ↓
Mid Mid (pH 6-8) 4.81 16.25 -66.11 1 6 1 64 503.663 7 ↓

Analogs

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Popular Name: 5-[(4-fluorophenyl)methoxy]-2-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]pyran-4-one 5-[(4-fluorophenyl)methoxy]-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) 3.54 9.91 -22.89 0 7 0 72 506.452 8 ↓
Mid Mid (pH 6-8) 3.54 12.19 -71.06 1 7 1 73 507.46 8 ↓

Analogs

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Popular Name: 5-[(4-fluorophenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(4-fluorophenyl)methoxy]-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) 2.50 10.14 -20.69 0 6 0 63 494.416 6 ↓
Mid Mid (pH 6-8) 2.50 12.43 -68.99 1 6 1 64 495.424 6 ↓

Analogs

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Popular Name: 5-[(3-fluorophenyl)methoxy]-2-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]pyran-4-one 5-[(3-fluorophenyl)methoxy]-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) 3.51 10.32 -23.65 0 7 0 72 506.452 8 ↓
Mid Mid (pH 6-8) 3.51 12.64 -72.9 1 7 1 73 507.46 8 ↓

Analogs

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Popular Name: 2-[[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one 2-[[4-(3,5-dimethoxybenzoyl)pipe…

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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) 2.38 9.4 -22.52 0 8 0 81 510.612 9 ↓
Mid Mid (pH 6-8) 2.38 11.68 -69.4 1 8 1 83 511.62 9 ↓

Analogs

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Popular Name: 2-[[4-(2,6-dichlorobenzoyl)piperazin-1-yl]methyl]-5-[(4-methylsulfanylphenyl)methoxy]pyran-4-one 2-[[4-(2,6-dichlorobenzoyl)piper…

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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) 3.60 11.78 -21.74 0 6 0 63 519.45 7 ↓
Mid Mid (pH 6-8) 3.60 14.06 -66.33 1 6 1 64 520.458 7 ↓

Analogs

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Popular Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-[2-(trifluoromethoxy)benzoyl]piperazin-1-yl]methyl]pyran-4-one 5-[(3,5-dimethylphenyl)methoxy]-…

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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) 4.20 11.57 -22.72 0 7 0 72 516.516 8 ↓
Mid Mid (pH 6-8) 4.20 13.89 -71.49 1 7 1 73 517.524 8 ↓

Analogs

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Popular Name: 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2,3,5,6-tetrafluorobenzoyl)piperazin-1-yl]methyl]pyran-4-one 5-[(3,5-dimethylphenyl)methoxy]-…

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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) 3.17 11.38 -20.03 0 6 0 63 504.48 6 ↓
Mid Mid (pH 6-8) 3.17 13.67 -66.97 1 6 1 64 505.488 6 ↓

Parameters Provided:

ring.id = 96774
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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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 = 96774 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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