UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-2-[isopropyl(methyl)amino]ethanone 1-[4-(2,1,3-benzothiadiazol-4-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) 1.21 4.24 -44.41 1 8 1 88 398.534 5 ↓
Hi High (pH 8-9.5) 1.21 1.87 -15.09 0 8 0 87 397.526 5 ↓

Analogs

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Popular Name: 5-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole 5-methyl-4-(4-methylpiperazin-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) 1.59 0.95 -12.42 0 6 0 66 312.42 2 ↓

Analogs

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Popular Name: 4-[4-(2,2-difluoroethyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole 4-[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) 1.76 1.42 -13.36 0 6 0 66 348.4 4 ↓

Analogs

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Popular Name: 4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole 4-[(2S,6R)-2,6-dimethylpiperazin…

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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) 1.25 2 -49.61 2 6 1 80 313.428 2 ↓
Mid Mid (pH 6-8) 1.25 0.67 -10.31 1 6 0 75 312.42 2 ↓

Analogs

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Popular Name: 4-[(2S,6S)-2,6-dimethylpiperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole 4-[(2S,6S)-2,6-dimethylpiperazin…

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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) 1.25 1.49 -49.96 2 6 1 80 313.428 2 ↓
Mid Mid (pH 6-8) 1.25 0.11 -11.47 1 6 0 75 312.42 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(2R,6R)-2,6-dimethylpiperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole 4-[(2R,6R)-2,6-dimethylpiperazin…

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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) 1.25 1.78 -50.2 2 6 1 80 313.428 2 ↓
Mid Mid (pH 6-8) 1.25 0.45 -11.39 1 6 0 75 312.42 2 ↓

Parameters Provided:

ring.id = 29777
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 = 29777 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=29777&filter.purchasability=annotated

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