UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R,6R)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methyl-piperazine-2,5-dione (3R,6R)-6-benzyl-3-(1H-indol-3-y…

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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) 2.36 7.93 -10.85 2 5 0 65 347.418 4 ↓

Analogs

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Popular Name: (3R,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methyl-piperazine-2,5-dione (3R,6S)-6-benzyl-3-(1H-indol-3-y…

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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) 2.36 7.61 -10.94 2 5 0 65 347.418 4 ↓

Analogs

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Popular Name: (3S,6R)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methyl-piperazine-2,5-dione (3S,6R)-6-benzyl-3-(1H-indol-3-y…

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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) 2.36 7.95 -11.41 2 5 0 65 347.418 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,6S)-6-benzyl-3-(1H-indol-3-ylmethyl)-1-methyl-piperazine-2,5-dione (3S,6S)-6-benzyl-3-(1H-indol-3-y…

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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) 2.36 7.81 -9.31 2 5 0 65 347.418 4 ↓

Analogs

4899565
4899565
4899656
4899656
31516002
31516002
34972982
34972982
34972985
34972985

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Popular Name: (3R,6R)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-quinone (3R,6R)-3-(4-hydroxybenzyl)-6-(1…

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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) 1.64 3.37 -11.78 4 6 0 94 349.39 4 ↓

Parameters Provided:

ring.id = 148872
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 = 148872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=148872&filter.purchasability=annotated

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