UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-[4-[(6aS,10aS)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aS,10aS)-6a,10a-dihyd…

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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) -2.09 6.47 -30.16 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 6.94 -9.68 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.82 -106.77 3 5 2 49 387.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-[(6aR,10aS)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aR,10aS)-6a,10a-dihyd…

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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) -2.09 6.37 -29.58 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 7.25 -8.7 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.67 -106.28 3 5 2 49 387.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-[(6aS,10aR)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aS,10aR)-6a,10a-dihyd…

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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) -2.09 6.38 -29.58 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 7.26 -8.7 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.68 -106.51 3 5 2 49 387.549 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-[4-[(6aR,10aR)-6a,10a-dihydrobenzo[b][1,4]benzothiazepin-6-yl]piperazin-1-yl]ethoxy]ethanol 2-[2-[4-[(6aR,10aR)-6a,10a-dihyd…

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) -2.09 6.31 -30.36 2 5 1 48 386.541 5 ↓
Hi High (pH 8-9.5) 2.13 6.79 -10.25 1 5 0 48 385.533 6 ↓
Mid Mid (pH 6-8) -2.09 8.71 -105.78 3 5 2 49 387.549 5 ↓

Parameters Provided:

ring.id = 74419
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 = 74419 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74419&filter.purchasability=annotated

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