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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(p-tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazol (4-benzylpiperazin-1-yl)-[(5S,7S…

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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) 5.02 11.22 -12.24 1 6 0 53 517.983 5 ↓
Mid Mid (pH 6-8) 5.02 13.4 -44.02 2 6 1 55 518.991 5 ↓
Mid Mid (pH 6-8) 5.19 11.24 -33.15 2 6 1 58 518.991 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5R,7S)-3-chloro-5-(p-tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazol (4-benzylpiperazin-1-yl)-[(5R,7S…

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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) 5.02 11.96 -10.7 1 6 0 53 517.983 5 ↓
Mid Mid (pH 6-8) 5.02 14.14 -45.19 2 6 1 55 518.991 5 ↓
Mid Mid (pH 6-8) 5.19 11.84 -32.57 2 6 1 58 518.991 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5S,7R)-3-chloro-5-(p-tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazol (4-benzylpiperazin-1-yl)-[(5S,7R…

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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) 5.02 11.93 -11.21 1 6 0 53 517.983 5 ↓
Mid Mid (pH 6-8) 5.02 14.16 -45.42 2 6 1 55 518.991 5 ↓
Mid Mid (pH 6-8) 5.19 11.87 -35.46 2 6 1 58 518.991 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5R,7R)-3-chloro-5-(p-tolyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazol (4-benzylpiperazin-1-yl)-[(5R,7R…

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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) 5.02 11.22 -12.31 1 6 0 53 517.983 5 ↓
Mid Mid (pH 6-8) 5.02 13.43 -44.12 2 6 1 55 518.991 5 ↓
Mid Mid (pH 6-8) 5.19 11.2 -32.12 2 6 1 58 518.991 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5S,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[ (4-benzylpiperazin-1-yl)-[(5S,7S…

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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) 4.13 10.12 -14.23 1 6 0 53 487.501 5 ↓
Mid Mid (pH 6-8) 4.30 12.3 -99.1 3 6 2 59 489.517 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5R,7S)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[ (4-benzylpiperazin-1-yl)-[(5R,7S…

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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) 4.13 10.86 -12.81 1 6 0 53 487.501 5 ↓
Mid Mid (pH 6-8) 4.30 12.96 -102.41 3 6 2 59 489.517 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[ (4-benzylpiperazin-1-yl)-[(5S,7R…

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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) 4.13 10.82 -12.7 1 6 0 53 487.501 5 ↓
Mid Mid (pH 6-8) 4.30 12.98 -101.35 3 6 2 59 489.517 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-benzylpiperazin-1-yl)-[(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[ (4-benzylpiperazin-1-yl)-[(5R,7R…

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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) 4.13 10.1 -14.23 1 6 0 53 487.501 5 ↓
Mid Mid (pH 6-8) 4.30 12.33 -98.59 3 6 2 59 489.517 5 ↓

Parameters Provided:

ring.id = 56622
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 = 56622 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=56622&filter.purchasability=annotated

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