UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41229337
41229337

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Popular Name: 1-[(1R)-6-methylindan-1-yl]piperazine 1-[(1R)-6-methylindan-1-yl]piper…

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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) 1.91 5.24 -39.34 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.91 7.46 -115.94 3 2 2 21 218.344 1 ↓

Analogs

41229335
41229335

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Popular Name: 1-[(1S)-6-methylindan-1-yl]piperazine 1-[(1S)-6-methylindan-1-yl]piper…

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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) 1.91 5.16 -39.15 2 2 1 20 217.336 1 ↓
Lo Low (pH 4.5-6) 1.91 7.32 -116.69 3 2 2 21 218.344 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-piperazin-1-ylindan-1-yl]methanol [(1R)-1-piperazin-1-ylindan-1-yl…

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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) 0.92 1.8 -42.32 3 3 1 40 233.335 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-piperazin-1-ylindan-1-yl]methanol [(1S)-1-piperazin-1-ylindan-1-yl…

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) 0.92 1.4 -40.73 3 3 1 40 233.335 2 ↓

Parameters Provided:

ring.id = 22900
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 = 22900 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=22900&filter.purchasability=annotated

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