UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[[(3S)-3-(trifluoromethyl)-1-piperidyl]methyl]-2H-benzo[e][1,2,4]thiadiazine 3-[[(3S)-3-(trifluoromethyl)-1-p…

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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) 2.54 4.03 -21.4 1 5 0 62 347.362 3 ↓
Mid Mid (pH 6-8) 2.54 3.64 -37.64 0 5 -1 64 346.354 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3R)-3-(trifluoromethyl)-1-piperidyl]methyl]-2H-benzo[e][1,2,4]thiadiazine 3-[[(3R)-3-(trifluoromethyl)-1-p…

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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) 2.54 4.03 -21.37 1 5 0 62 347.362 3 ↓
Mid Mid (pH 6-8) 2.54 3.64 -37.67 0 5 -1 64 346.354 3 ↓

Analogs

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Popular Name: 3-[(4-ethoxy-1-piperidyl)methyl]-2H-benzo[e][1,2,4]thiadiazine 3-[(4-ethoxy-1-piperidyl)methyl]…

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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) 0.86 3.11 -24.42 1 6 0 71 323.418 4 ↓
Hi High (pH 8-9.5) 0.86 2.72 -41.54 0 6 -1 73 322.41 4 ↓
Lo Low (pH 4.5-6) 0.86 4.85 -38.2 1 6 0 74 323.418 4 ↓

Analogs

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Popular Name: 3-[[(3R)-3-methyl-1-piperidyl]methyl]-4H-benzo[e][1,2,4]thiadiazine 3-[[(3R)-3-methyl-1-piperidyl]me…

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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) 1.99 5.46 -34.18 1 5 0 65 293.392 2 ↓
Hi High (pH 8-9.5) 1.99 3.34 -39.98 0 5 -1 64 292.384 2 ↓
Mid Mid (pH 6-8) 1.99 5.86 -57.56 2 5 1 63 294.4 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[(3S)-3-methyl-1-piperidyl]methyl]-4H-benzo[e][1,2,4]thiadiazine 3-[[(3S)-3-methyl-1-piperidyl]me…

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) 1.99 5.47 -34.18 1 5 0 65 293.392 2 ↓
Hi High (pH 8-9.5) 1.99 3.33 -40.03 0 5 -1 64 292.384 2 ↓
Mid Mid (pH 6-8) 1.99 5.87 -57.62 2 5 1 63 294.4 2 ↓

Parameters Provided:

ring.id = 356748
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 = 356748 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=356748&filter.purchasability=annotated

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