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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(4-fluorophenyl) [(2R)-4-[3-[(4-chlorophenyl)meth…

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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) 4.25 11.76 -9.9 0 5 0 49 430.936 4 ↓

Analogs

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Popular Name: [(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(4-fluorophenyl) [(2S)-4-[3-[(4-chlorophenyl)meth…

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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) 4.25 11.42 -10.06 0 5 0 49 430.936 4 ↓

Analogs

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Popular Name: (2-chlorophenyl)-[(2R)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-chlorophenyl)-[(2R)-4-[3-[(4-…

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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) 4.72 12.22 -11.3 0 5 0 49 447.391 4 ↓

Analogs

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Popular Name: (2-chlorophenyl)-[(2S)-4-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-chlorophenyl)-[(2S)-4-[3-[(4-…

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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) 4.72 11.85 -12.02 0 5 0 49 447.391 4 ↓

Analogs

35768269
35768269
35768282
35768282

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Popular Name: (4-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (4-fluorophenyl)-[4-[3-[(4-fluor…

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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) 3.41 10.51 -11.02 0 5 0 49 400.454 4 ↓

Analogs

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Popular Name: [4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-(4-nitrophenyl)methanone [4-[3-[(4-fluorophenyl)methyl]-1…

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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) 3.20 11.15 -13.8 0 8 0 95 427.461 5 ↓

Analogs

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Popular Name: (2-fluorophenyl)-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]methanone (2-fluorophenyl)-[4-[3-[(4-fluor…

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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 10.53 -14.62 0 5 0 49 400.454 4 ↓

Analogs

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Popular Name: (2-fluorophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-fluorophenyl)-[(2R)-4-[3-[(4-…

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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) 3.69 11.35 -13.48 0 5 0 49 414.481 4 ↓

Analogs

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Popular Name: (2-fluorophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl] (2-fluorophenyl)-[(2S)-4-[3-[(4-…

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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) 3.69 10.95 -14.72 0 5 0 49 414.481 4 ↓

Analogs

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Popular Name: (4-tert-butylphenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1 (4-tert-butylphenyl)-[(2R)-4-[3-…

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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) 5.28 13.56 -10.1 0 5 0 49 452.599 5 ↓

Analogs

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Popular Name: (4-tert-butylphenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1 (4-tert-butylphenyl)-[(2S)-4-[3-…

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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) 5.28 13.22 -10.31 0 5 0 49 452.599 5 ↓

Analogs

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Popular Name: (3-bromophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (3-bromophenyl)-[(2R)-4-[3-[(4-f…

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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) 4.36 11.85 -9.68 0 5 0 49 475.387 4 ↓

Analogs

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Popular Name: (3-bromophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (3-bromophenyl)-[(2S)-4-[3-[(4-f…

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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) 4.36 11.51 -12.01 0 5 0 49 475.387 4 ↓

Analogs

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Popular Name: (4-bromophenyl)-[(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (4-bromophenyl)-[(2R)-4-[3-[(4-f…

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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) 4.38 11.86 -10.06 0 5 0 49 475.387 4 ↓

Analogs

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Popular Name: (4-bromophenyl)-[(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]m (4-bromophenyl)-[(2S)-4-[3-[(4-f…

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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) 4.38 11.52 -10.2 0 5 0 49 475.387 4 ↓

Analogs

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Popular Name: [(2R)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(3-methoxyphenyl [(2R)-4-[3-[(4-fluorophenyl)meth…

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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) 3.61 10.54 -10.9 0 6 0 59 426.517 5 ↓

Analogs

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Popular Name: [(2S)-4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-2-methyl-piperazin-1-yl]-(3-methoxyphenyl [(2S)-4-[3-[(4-fluorophenyl)meth…

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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) 3.61 10.2 -13.44 0 6 0 59 426.517 5 ↓

Parameters Provided:

ring.id = 16671
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 = 16671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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