UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (2S)-1-(2,3-dihydro-1,4-benzothi…

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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) 1.23 2.21 -11.45 1 5 0 47 335.473 4 ↓
Mid Mid (pH 6-8) 1.23 4.55 -40.13 2 5 1 48 336.481 4 ↓

Analogs

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Popular Name: (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one (2R)-1-(2,3-dihydro-1,4-benzothi…

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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) 1.23 1.77 -11.26 1 5 0 47 335.473 4 ↓
Mid Mid (pH 6-8) 1.23 4.11 -39.01 2 5 1 48 336.481 4 ↓

Analogs

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Popular Name: (2S)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (2S)-1-(2,3-dihydro-1,4-benzothi…

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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) 1.84 6.95 -39.91 1 5 1 37 350.508 5 ↓
Mid Mid (pH 6-8) 1.84 4.6 -10.38 0 5 0 36 349.5 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one (2R)-1-(2,3-dihydro-1,4-benzothi…

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) 1.84 6.52 -38.7 1 5 1 37 350.508 5 ↓
Mid Mid (pH 6-8) 1.84 4.17 -10.26 0 5 0 36 349.5 5 ↓

Parameters Provided:

ring.id = 309831
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 = 309831 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=309831&filter.purchasability=annotated

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