UCSF
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Analogs

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Popular Name: (3R)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]azepan-2-one (3R)-3-[[(4R)-4,5,6,7-tetrahydro…

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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) 1.19 5.68 -38.81 3 3 1 46 265.402 2 ↓
Hi High (pH 8-9.5) 1.19 5.34 -6.39 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]azepan-2-one (3R)-3-[[(4S)-4,5,6,7-tetrahydro…

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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) 1.19 5.42 -38.94 3 3 1 46 265.402 2 ↓
Hi High (pH 8-9.5) 1.19 5.22 -6.82 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4R)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]azepan-2-one (3S)-3-[[(4R)-4,5,6,7-tetrahydro…

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) 1.19 5.42 -38.92 3 3 1 46 265.402 2 ↓
Hi High (pH 8-9.5) 1.19 5.31 -7.93 2 3 0 41 264.394 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[[(4S)-4,5,6,7-tetrahydrobenzothiophen-4-yl]amino]azepan-2-one (3S)-3-[[(4S)-4,5,6,7-tetrahydro…

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) 1.19 5.68 -38.77 3 3 1 46 265.402 2 ↓
Hi High (pH 8-9.5) 1.19 5.29 -7.31 2 3 0 41 264.394 2 ↓

Parameters Provided:

ring.id = 210642
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 = 210642 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=210642&filter.purchasability=annotated

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