UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-8-yl)propanoic (2S)-2-(5,6-dihydro-[1]benzothie…

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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) 3.49 9.32 -51.25 0 3 -1 53 284.36 2 ↓

Analogs

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Popular Name: (2R)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-8-yl)propanoic (2R)-2-(5,6-dihydro-[1]benzothie…

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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) 3.49 9.3 -51.64 0 3 -1 53 284.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-8-yl)propanamide (2S)-2-(5,6-dihydro-[1]benzothie…

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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) 2.98 5.46 -15.74 2 3 0 56 284.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-8-yl)propanamide (2R)-2-(5,6-dihydro-[1]benzothie…

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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) 2.98 5.46 -16.2 2 3 0 56 284.384 2 ↓

Analogs

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Popular Name: (2S)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-9-yl)propanoic (2S)-2-(5,6-dihydro-[1]benzothie…

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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) 3.49 9.45 -51.99 0 3 -1 53 284.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-9-yl)propanoic (2R)-2-(5,6-dihydro-[1]benzothie…

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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) 3.49 9.42 -50.8 0 3 -1 53 284.36 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-9-yl)propanamide (2S)-2-(5,6-dihydro-[1]benzothie…

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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) 2.98 5.58 -13.55 2 3 0 56 284.384 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(5,6-dihydro-[1]benzothiepino[2,3-b]pyridin-9-yl)propanamide (2R)-2-(5,6-dihydro-[1]benzothie…

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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) 2.98 5.58 -13.53 2 3 0 56 284.384 2 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.85 10.32 -12.37 0 3 0 39 313.422 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.85 10.32 -12.85 0 3 0 39 313.422 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.85 10.43 -10.68 0 3 0 39 313.422 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.85 10.43 -10.57 0 3 0 39 313.422 4 ↓

Parameters Provided:

ring.id = 197328
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 = 197328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197328&filter.purchasability=annotated

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