UCSF
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Analogs

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Popular Name: (1S,2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)cycloheptanecarbonitrile (1S,2R)-2-(5,6-dihydro-4H-cyclop…

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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) 4.11 9.38 -44.12 2 2 1 40 275.441 3 ↓
Mid Mid (pH 6-8) 4.11 8.46 -8.84 1 2 0 36 274.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)cycloheptanecarbonitrile (1S,2S)-2-(5,6-dihydro-4H-cyclop…

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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) 4.11 9.62 -42.15 2 2 1 40 275.441 3 ↓
Mid Mid (pH 6-8) 4.11 8.82 -8.33 1 2 0 36 274.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)cycloheptanecarbonitrile (1R,2R)-2-(5,6-dihydro-4H-cyclop…

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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) 4.11 9.62 -41.37 2 2 1 40 275.441 3 ↓
Mid Mid (pH 6-8) 4.11 8.32 -6.58 1 2 0 36 274.433 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)cycloheptanecarbonitrile (1R,2S)-2-(5,6-dihydro-4H-cyclop…

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) 4.11 9.38 -46.21 2 2 1 40 275.441 3 ↓
Mid Mid (pH 6-8) 4.11 8.5 -7.59 1 2 0 36 274.433 3 ↓

Parameters Provided:

ring.id = 156222
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 = 156222 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=156222&filter.purchasability=annotated

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