UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-(m-tolylmethyl)piperazin-2-one (3R)-3-(m-tolylmethyl)piperazin-…

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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) 1.28 2.4 -6.99 2 3 0 41 204.273 2 ↓
Mid Mid (pH 6-8) 1.28 3.66 -45.02 3 3 1 46 205.281 2 ↓

Analogs

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Popular Name: (3S)-3-(m-tolylmethyl)piperazin-2-one (3S)-3-(m-tolylmethyl)piperazin-…

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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) 1.28 2.47 -7.3 2 3 0 41 204.273 2 ↓
Mid Mid (pH 6-8) 1.28 3.65 -45.07 3 3 1 46 205.281 2 ↓

Analogs

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Popular Name: (3R)-3-[(3-fluorophenyl)methyl]piperazin-2-one (3R)-3-[(3-fluorophenyl)methyl]p…

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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) 1.00 1.8 -7.02 2 3 0 41 208.236 2 ↓
Mid Mid (pH 6-8) 1.00 3.05 -45.9 3 3 1 46 209.244 2 ↓

Analogs

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Popular Name: (3S)-3-[(3-fluorophenyl)methyl]piperazin-2-one (3S)-3-[(3-fluorophenyl)methyl]p…

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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) 1.00 1.87 -8.63 2 3 0 41 208.236 2 ↓
Mid Mid (pH 6-8) 1.00 3.06 -50.05 3 3 1 46 209.244 2 ↓

Analogs

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Popular Name: (3R)-3-[(3-chlorophenyl)methyl]piperazin-2-one (3R)-3-[(3-chlorophenyl)methyl]p…

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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) 1.51 2.25 -6.51 2 3 0 41 224.691 2 ↓
Mid Mid (pH 6-8) 1.51 3.49 -45.09 3 3 1 46 225.699 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3-chlorophenyl)methyl]piperazin-2-one (3S)-3-[(3-chlorophenyl)methyl]p…

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) 1.51 2.32 -7.87 2 3 0 41 224.691 2 ↓
Mid Mid (pH 6-8) 1.51 3.5 -49.03 3 3 1 46 225.699 2 ↓

Parameters Provided:

ring.id = 27537
filter.purchasability = annotated
page.format = targets
page.num = 1
iosrct = affiliate
iid = 191540506
iosrcn = axeso

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 = 27537 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=27537&filter.purchasability=annotated

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