UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,4S)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4S)-1,1-dioxo-3-(2-pyridylme…

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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) 0.98 3.88 -15.23 1 6 0 83 381.457 4 ↓
Lo Low (pH 4.5-6) 0.98 4.16 -39.41 2 6 1 85 382.465 4 ↓
Lo Low (pH 4.5-6) 0.98 4.15 -52.47 2 6 1 85 382.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R,4R)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3R,4R)-1,1-dioxo-3-(2-pyridylme…

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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) 0.98 4.66 -19.11 1 6 0 83 381.457 4 ↓
Lo Low (pH 4.5-6) 0.98 4.94 -42.01 2 6 1 85 382.465 4 ↓
Lo Low (pH 4.5-6) 0.98 4.52 -47.64 2 6 1 85 382.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4S)-1,1-dioxo-3-(2-pyridylme…

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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) 0.98 4.03 -15.97 1 6 0 83 381.457 4 ↓
Lo Low (pH 4.5-6) 0.98 4.3 -45.11 2 6 1 85 382.465 4 ↓
Lo Low (pH 4.5-6) 0.98 4.22 -55.97 2 6 1 85 382.465 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4R)-1,1-dioxo-3-(2-pyridylmethyl)-2-(4-pyridylmethyl)-3,4-dihydrobenzo[e]thiazin-4-ol (3S,4R)-1,1-dioxo-3-(2-pyridylme…

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) 0.98 4.45 -13.75 1 6 0 83 381.457 4 ↓
Lo Low (pH 4.5-6) 0.98 4.73 -40.53 2 6 1 85 382.465 4 ↓
Lo Low (pH 4.5-6) 0.98 4.71 -51.26 2 6 1 85 382.465 4 ↓

Parameters Provided:

ring.id = 226418
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 = 226418 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=226418&filter.purchasability=annotated

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