UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

52101120
52101120

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Popular Name: N-methyl-N-[(2-methylthiazol-5-yl)methyl]-2-piperazin-1-yl-acetamide N-methyl-N-[(2-methylthiazol-5-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) -0.73 2.44 -43.57 2 5 1 53 269.394 4 ↓
Hi High (pH 8-9.5) -0.73 1.08 -11.44 1 5 0 48 268.386 4 ↓

Analogs

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Popular Name: (2R)-N-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2-piperazin-1-yl-propanamide (2R)-N-[(1R)-1-(2,4-dimethylthia…

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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) 0.14 2.01 -43.41 3 5 1 62 297.448 4 ↓
Hi High (pH 8-9.5) 0.14 0.66 -8.79 2 5 0 57 296.44 4 ↓

Analogs

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Popular Name: (2R)-N-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2-piperazin-1-yl-propanamide (2R)-N-[(1S)-1-(2,4-dimethylthia…

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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) 0.14 2.02 -43.54 3 5 1 62 297.448 4 ↓
Hi High (pH 8-9.5) 0.14 0.67 -8.85 2 5 0 57 296.44 4 ↓

Analogs

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Popular Name: (2S)-N-[(1R)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2-piperazin-1-yl-propanamide (2S)-N-[(1R)-1-(2,4-dimethylthia…

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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) 0.14 2.06 -43.56 3 5 1 62 297.448 4 ↓
Hi High (pH 8-9.5) 0.14 0.71 -8.79 2 5 0 57 296.44 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(2,4-dimethylthiazol-5-yl)ethyl]-2-piperazin-1-yl-propanamide (2S)-N-[(1S)-1-(2,4-dimethylthia…

Find On: PubMed — Wikipedia — Google

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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) 0.14 2.07 -43.25 3 5 1 62 297.448 4 ↓
Hi High (pH 8-9.5) 0.14 0.72 -8.8 2 5 0 57 296.44 4 ↓

Analogs

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Popular Name: (2R)-N-[(2-methylthiazol-5-yl)methyl]-2-piperazin-1-yl-propanamide (2R)-N-[(2-methylthiazol-5-yl)me…

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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) -0.64 0.69 -43.01 3 5 1 62 269.394 4 ↓
Hi High (pH 8-9.5) -0.64 -0.66 -8.61 2 5 0 57 268.386 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(2-methylthiazol-5-yl)methyl]-2-piperazin-1-yl-propanamide (2S)-N-[(2-methylthiazol-5-yl)me…

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) -0.64 0.69 -42.99 3 5 1 62 269.394 4 ↓
Hi High (pH 8-9.5) -0.64 -0.67 -8.56 2 5 0 57 268.386 4 ↓

Parameters Provided:

ring.id = 577372
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 = 577372 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=577372&filter.purchasability=annotated

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