UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35895134
35895134
35895136
35895136
35895138
35895138
42909546
42909546
42909549
42909549

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Popular Name: 1-[4-[(3S,6S)-1-benzyl-6-(4-ethylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3S,6S)-1-benzyl-6-(4-ethy…

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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) 3.61 14.2 -42.96 1 5 1 45 434.604 5 ↓
Hi High (pH 8-9.5) 3.61 13.17 -12.12 0 5 0 44 433.596 5 ↓

Analogs

35895136
35895136
35895138
35895138
42909546
42909546
42909549
42909549
42909552
42909552

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3S,6R)-1-benzyl-6-(4-ethylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3S,6R)-1-benzyl-6-(4-ethy…

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) 3.61 14.06 -45.68 1 5 1 45 434.604 5 ↓
Hi High (pH 8-9.5) 3.61 12.12 -10.57 0 5 0 44 433.596 5 ↓

Analogs

35895138
35895138
42909546
42909546
42909549
42909549
42909552
42909552
42909556
42909556

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R,6S)-1-benzyl-6-(4-ethylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3R,6S)-1-benzyl-6-(4-ethy…

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) 3.61 14.06 -44.09 1 5 1 45 434.604 5 ↓
Hi High (pH 8-9.5) 3.61 12.12 -11.66 0 5 0 44 433.596 5 ↓

Analogs

42909546
42909546
42909549
42909549
42909552
42909552
42909556
42909556
35895133
35895133

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[(3R,6R)-1-benzyl-6-(4-ethylphenyl)piperidine-3-carbonyl]piperazin-1-yl]ethanone 1-[4-[(3R,6R)-1-benzyl-6-(4-ethy…

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) 3.61 13.91 -44.61 1 5 1 45 434.604 5 ↓
Hi High (pH 8-9.5) 3.61 13.23 -11.93 0 5 0 44 433.596 5 ↓

Parameters Provided:

ring.id = 42557
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 = 42557 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42557&filter.purchasability=annotated

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