UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-4-[(2-fluorophenyl)methyl]-2-isopropyl-piperazin-1-yl]-(3-pyridyl)methanone [(2S)-4-[(2-fluorophenyl)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) 2.18 6.7 -7.61 0 4 0 36 341.43 4 ↓

Analogs

39549485
39549485

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Popular Name: (4-benzylpiperazino)[6-(trifluoromethyl)-3-pyridinyl]methanone (4-benzylpiperazino)[6-(trifluor…

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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) 1.92 6.76 -7.98 0 4 0 36 349.356 4 ↓
Mid Mid (pH 6-8) 1.92 9.03 -50.04 1 4 1 38 350.364 4 ↓

Analogs

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Popular Name: 4-[[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]methyl]benzamide 4-[[4-(2-ethoxypyridine-3-carbon…

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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) 0.50 2.75 -21.11 2 7 0 89 368.437 6 ↓
Lo Low (pH 4.5-6) 0.50 4.97 -63.97 3 7 1 90 369.445 6 ↓

Analogs

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Popular Name: 4-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]benzamide 4-[[4-(2-methoxypyridine-3-carbo…

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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) 0.12 1.82 -21.11 2 7 0 89 354.41 5 ↓
Lo Low (pH 4.5-6) 0.12 4.05 -64.16 3 7 1 90 355.418 5 ↓

Analogs

14232320
14232320

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Popular Name: (2R)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-2-phenyl-acetonitrile (2R)-2-[4-(2-methylsulfanylpyrid…

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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) 1.81 7.65 -14.06 0 5 0 60 352.463 4 ↓

Analogs

14232317
14232317

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Popular Name: (2S)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]-2-phenyl-acetonitrile (2S)-2-[4-(2-methylsulfanylpyrid…

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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) 1.81 7.53 -17.37 0 5 0 60 352.463 4 ↓

Analogs

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Popular Name: [4-[(1S)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-(6-methyl-3-pyridyl)methanone [4-[(1S)-1-(2-fluorophenyl)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) 1.69 7.43 -12.21 0 4 0 36 327.403 3 ↓
Lo Low (pH 4.5-6) 1.69 9.13 -44.55 1 4 1 38 328.411 3 ↓

Analogs

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Popular Name: [4-[(1R)-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-(6-methyl-3-pyridyl)methanone [4-[(1R)-1-(2-fluorophenyl)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) 1.69 7.64 -12.3 0 4 0 36 327.403 3 ↓
Lo Low (pH 4.5-6) 1.69 9.19 -44.78 1 4 1 38 328.411 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]-2-phenyl-acetonitrile (2R)-2-[4-(2-ethoxypyridine-3-ca…

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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) 1.65 6.09 -15.16 0 6 0 69 350.422 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-[4-(2-ethoxypyridine-3-carbonyl)piperazin-1-yl]-2-phenyl-acetonitrile (2S)-2-[4-(2-ethoxypyridine-3-ca…

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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) 1.65 6.54 -14.31 0 6 0 69 350.422 5 ↓

Analogs

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Popular Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-propylsulfanyl-3-pyridyl)methanone [4-[(4-chlorophenyl)methyl]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) 3.40 9.19 -11.8 0 4 0 36 389.952 6 ↓
Mid Mid (pH 6-8) 3.40 11.41 -53.07 1 4 1 38 390.96 6 ↓

Analogs

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Popular Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(2-ethylsulfanyl-3-pyridyl)methanone [4-[(4-chlorophenyl)methyl]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) 2.90 8.41 -11.9 0 4 0 36 375.925 5 ↓
Mid Mid (pH 6-8) 2.90 10.62 -53.08 1 4 1 38 376.933 5 ↓

Analogs

39263483
39263483
78050
78050

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Popular Name: [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[2-(2,2,2-trifluoroethoxy)-3-pyridyl]methanone [4-[(4-chlorophenyl)methyl]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) 2.91 6.95 -14.99 0 5 0 46 413.827 6 ↓
Mid Mid (pH 6-8) 2.91 9.18 -56.69 1 5 1 47 414.835 6 ↓

Parameters Provided:

ring.id = 12781
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 = 12781 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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