UCSF
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Analogs

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Popular Name: (5R)-9-methylsulfanyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5R)-9-methylsulfanyl-5-phenyl-2…

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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) 1.81 7.13 -9.25 1 3 0 46 299.395 2 ↓
Lo Low (pH 4.5-6) 1.81 8.47 -66.6 2 3 1 51 300.403 2 ↓

Analogs

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Popular Name: (5S)-5-(o-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5S)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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) 1.85 5.98 -9 1 3 0 46 267.328 1 ↓
Mid Mid (pH 6-8) 1.85 7.3 -64.66 2 3 1 51 268.336 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-5-(o-tolyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5R)-5-(o-tolyl)-2,3,4,5-tetrahy…

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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) 1.85 5.93 -9.86 1 3 0 46 267.328 1 ↓
Mid Mid (pH 6-8) 1.85 7.3 -64.23 2 3 1 51 268.336 1 ↓

Analogs

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Popular Name: (5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-dione (5S)-5-phenyl-2,3,4,5-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) 1.45 5.4 -9.58 1 3 0 46 253.301 1 ↓
Mid Mid (pH 6-8) 1.45 6.78 -64.5 2 3 1 51 254.309 1 ↓
Mid Mid (pH 6-8) 1.45 6.77 -63.84 2 3 1 51 254.309 1 ↓

Analogs

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Popular Name: (5S)-3-(2-hydroxyethyl)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-dione (5S)-3-(2-hydroxyethyl)-5-phenyl…

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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) 1.42 5.37 -9.99 1 4 0 58 297.354 3 ↓
Mid Mid (pH 6-8) 1.42 6.43 -54.28 2 4 1 59 298.362 3 ↓
Mid Mid (pH 6-8) 1.42 7.28 -53.31 2 4 1 59 298.362 3 ↓

Parameters Provided:

ring.id = 197031
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 = 197031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197031&filter.purchasability=annotated

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