UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

60220295
60220295
60220297
60220297
60220299
60220299

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,6S)-6-chloro-6-[(R)-methylsulfinyl]-3,4,5,5a-tetrahydro-2H-1,4-benzothiazepine (5aS,6S)-6-chloro-6-[(R)-methyls…

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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) 0.78 2.49 -7.5 1 2 0 29 263.815 1 ↓
Mid Mid (pH 6-8) 0.78 3.81 -36.74 2 2 1 34 264.823 1 ↓

Analogs

60220297
60220297
60220299
60220299
60220293
60220293

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,6S)-6-chloro-6-[(S)-methylsulfinyl]-3,4,5,5a-tetrahydro-2H-1,4-benzothiazepine (5aS,6S)-6-chloro-6-[(S)-methyls…

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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) 0.78 2.2 -14.46 1 2 0 29 263.815 1 ↓
Mid Mid (pH 6-8) 0.78 3.54 -45.74 2 2 1 34 264.823 1 ↓

Analogs

60220299
60220299
60220293
60220293
60220295
60220295

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,6R)-6-chloro-6-[(R)-methylsulfinyl]-3,4,5,5a-tetrahydro-2H-1,4-benzothiazepine (5aS,6R)-6-chloro-6-[(R)-methyls…

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) 0.78 2.32 -12.84 1 2 0 29 263.815 1 ↓
Mid Mid (pH 6-8) 0.78 3.64 -39 2 2 1 34 264.823 1 ↓

Analogs

60220293
60220293
60220295
60220295
60220297
60220297

Draw Identity 99% 90% 80% 70%

Popular Name: (5aS,6R)-6-chloro-6-[(S)-methylsulfinyl]-3,4,5,5a-tetrahydro-2H-1,4-benzothiazepine (5aS,6R)-6-chloro-6-[(S)-methyls…

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) 0.78 2.29 -8.45 1 2 0 29 263.815 1 ↓
Mid Mid (pH 6-8) 0.78 3.61 -41.36 2 2 1 34 264.823 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl(propyl)BLAH methyl(propyl)BLAH

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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) 4.62 7.87 -21.73 1 2 1 17 301.479 2 ↓
Lo Low (pH 4.5-6) 4.62 9.95 -93.58 2 2 2 18 302.487 2 ↓

Parameters Provided:

ring.id = 198449
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 = 198449 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=198449&filter.purchasability=annotated

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