UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6R)-6-methyl-3-piperidyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3S,6R)-6-methyl-3-piperidyl]…

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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) 2.76 7.08 -33.22 2 2 1 16 245.39 1 ↓
Lo Low (pH 4.5-6) 2.76 8.32 -110.91 3 2 2 21 246.398 1 ↓
Lo Low (pH 4.5-6) 2.76 6.17 -39.25 2 2 1 20 245.39 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3S,6S)-6-methyl-3-piperidyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3S,6S)-6-methyl-3-piperidyl]…

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) 2.76 7.34 -33.13 2 2 1 16 245.39 1 ↓
Lo Low (pH 4.5-6) 2.76 8.62 -111.24 3 2 2 21 246.398 1 ↓
Lo Low (pH 4.5-6) 2.76 6.48 -38.64 2 2 1 20 245.39 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6R)-6-methyl-3-piperidyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3R,6R)-6-methyl-3-piperidyl]…

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) 2.76 7.34 -32.02 2 2 1 16 245.39 1 ↓
Lo Low (pH 4.5-6) 2.76 8.62 -111.25 3 2 2 21 246.398 1 ↓
Lo Low (pH 4.5-6) 2.76 6.48 -38.63 2 2 1 20 245.39 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3R,6S)-6-methyl-3-piperidyl]-1,3,4,5-tetrahydro-2-benzazepine 2-[(3R,6S)-6-methyl-3-piperidyl]…

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) 2.76 7.08 -31.87 2 2 1 16 245.39 1 ↓
Lo Low (pH 4.5-6) 2.76 8.33 -111.9 3 2 2 21 246.398 1 ↓
Lo Low (pH 4.5-6) 2.76 6.14 -40.59 2 2 1 20 245.39 1 ↓

Parameters Provided:

ring.id = 314683
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 = 314683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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