UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3S,5S,6S)-3,5-dimethyl-2,6-diphenyl-piperidin-4-one (2R,3S,5S,6S)-3,5-dimethyl-2,6-d…

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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) 4.23 7.92 -39.59 3 3 1 49 295.406 2 ↓
Hi High (pH 8-9.5) 4.23 7.1 -4.55 2 3 0 45 294.398 2 ↓

Analogs

15938955
15938955
15938957
15938957
15938959
15938959
4375753
4375753

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5R,6S)-3-methyl-2,6-diphenyl-5-propyl-piperidin-4-one (2R,3R,5R,6S)-3-methyl-2,6-diphe…

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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) 5.30 8.7 -4.06 2 3 0 45 322.452 4 ↓
Mid Mid (pH 6-8) 5.30 9.53 -39.79 3 3 1 49 323.46 4 ↓

Analogs

15938957
15938957
15938959
15938959
4375753
4375753

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5S,6S)-3-methyl-2,6-diphenyl-5-propyl-piperidin-4-one (2R,3R,5S,6S)-3-methyl-2,6-diphe…

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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) 5.30 8.18 -4.89 2 3 0 45 322.452 4 ↓
Mid Mid (pH 6-8) 5.30 8.85 -38.79 3 3 1 49 323.46 4 ↓

Analogs

15938959
15938959
4375753
4375753

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5R,6R)-3-methyl-2,6-diphenyl-5-propyl-piperidin-4-one (2R,3R,5R,6R)-3-methyl-2,6-diphe…

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) 5.30 7.7 -5.53 2 3 0 45 322.452 4 ↓

Analogs

4375753
4375753

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3R,5S,6R)-3-methyl-2,6-diphenyl-5-propyl-piperidin-4-one (2R,3R,5S,6R)-3-methyl-2,6-diphe…

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) 5.30 7.62 -4.61 2 3 0 45 322.452 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A47954032-001-01-0 BRD-A47954032-001-01-0

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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) 5.24 7.41 -5.99 2 3 0 45 322.452 4 ↓
Ref Reference (pH 7) 5.43 9.45 -35.07 2 3 1 46 323.46 5 ↓
Mid Mid (pH 6-8) 5.43 8.54 -1.9 1 3 0 41 322.452 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,5S,6S)-2,6-bis(3,4-dimethoxyphenyl)-3,5-dimethyl-piperidin-4-one (2S,3S,5S,6S)-2,6-bis(3,4-dimeth…

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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) 3.53 4.35 -14.69 2 7 0 82 414.502 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,5R,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyl-piperidin-4-one (2S,3S,5R,6S)-2,6-bis(4-chloroph…

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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) 5.59 7.16 -7.1 2 3 0 45 363.288 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethyl-piperidin-4-one (2S,3S,5S,6S)-2,6-bis(4-chloroph…

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) 5.59 7 -7.24 2 3 0 45 363.288 2 ↓

Parameters Provided:

ring.id = 65999
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 = 65999 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=65999&filter.purchasability=annotated

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