UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

25403268
25403268
25403272
25403272
25403332
25403332
25403335
25403335

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Popular Name: (2R)-2-(4-acetylpiperazin-1-yl)-N-[4-(p-tolyl)thiazol-2-yl]propanamide (2R)-2-(4-acetylpiperazin-1-yl)-…

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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) 1.90 6.55 -17.44 1 6 0 66 372.494 4 ↓

Analogs

25403332
25403332
25403335
25403335

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Popular Name: (2S)-2-(4-acetylpiperazin-1-yl)-N-[4-(p-tolyl)thiazol-2-yl]propanamide (2S)-2-(4-acetylpiperazin-1-yl)-…

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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) 1.90 6.58 -14.42 1 6 0 66 372.494 4 ↓

Analogs

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Popular Name: (NZ)-2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(4-fluorophenyl)-5-methyl-3H-thiazol-2-ylidene]ace (NZ)-2-[4-(2,2-difluoroethyl)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) 3.09 5.96 -13.19 1 5 0 48 398.454 6 ↓
Lo Low (pH 4.5-6) 3.09 8.1 -43.44 2 5 1 50 399.462 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(2,4-dimethylphenyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.53 6.74 -12.75 1 5 0 48 394.491 6 ↓
Lo Low (pH 4.5-6) 3.53 8.85 -42.65 2 5 1 50 395.499 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(3-fluorophenyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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 5.38 -12.9 1 5 0 48 384.427 6 ↓
Lo Low (pH 4.5-6) 2.84 7.52 -43.36 2 5 1 50 385.435 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(o-tolyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.10 6.13 -12.76 1 5 0 48 380.464 6 ↓
Lo Low (pH 4.5-6) 3.10 8.2 -42.67 2 5 1 50 381.472 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(2-methoxyphenyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 2.71 5.08 -15.43 1 6 0 58 396.463 7 ↓
Lo Low (pH 4.5-6) 2.71 7.22 -44.75 2 6 1 59 397.471 7 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(4-fluorophenyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 2.87 5.38 -13.05 1 5 0 48 384.427 6 ↓
Lo Low (pH 4.5-6) 2.87 7.52 -43.59 2 5 1 50 385.435 6 ↓

Analogs

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Popular Name: 2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N-[4-(p-tolyl)thiazol-2-yl]acetamide 2-[4-(2,2-difluoroethyl)piperazi…

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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) 3.15 5.99 -13.31 1 5 0 48 380.464 6 ↓
Lo Low (pH 4.5-6) 3.15 8.13 -43.13 2 5 1 50 381.472 6 ↓

Parameters Provided:

ring.id = 120087
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 = 120087 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=120087&filter.purchasability=annotated

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