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Analogs

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Popular Name: (3S)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-methyl-pyrrolidine-3-carboxamide (3S)-N-(5,7-dichloro-2,1,3-benzo…

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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) 2.93 3.56 -44.09 3 5 1 71 332.236 2 ↓
Ref Reference (pH 7) 3.12 1.18 -45.16 3 5 1 75 332.236 2 ↓
Hi High (pH 8-9.5) 3.12 1.89 -44.13 2 5 0 78 331.228 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-methyl-pyrrolidine-3-carboxamide (3R)-N-(5,7-dichloro-2,1,3-benzo…

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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) 2.93 3.48 -44.18 3 5 1 71 332.236 2 ↓
Hi High (pH 8-9.5) 3.12 1.92 -43.81 2 5 0 78 331.228 2 ↓

Analogs

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Popular Name: (3S)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-ethyl-pyrrolidine-3-carboxamide (3S)-N-(5,7-dichloro-2,1,3-benzo…

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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) 3.27 4.1 -44.82 3 5 1 71 346.263 3 ↓
Hi High (pH 8-9.5) 3.45 3.21 -43.23 2 5 0 78 345.255 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-3-ethyl-pyrrolidine-3-carboxamide (3R)-N-(5,7-dichloro-2,1,3-benzo…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.27 4.04 -42.52 3 5 1 71 346.263 3 ↓
Hi High (pH 8-9.5) 3.45 3.31 -38.58 2 5 0 78 345.255 3 ↓

Parameters Provided:

ring.id = 301544
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 = 301544 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=301544&filter.purchasability=annotated

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