UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3,5-trimethyl-pyrazole-4-sulfonamide N-[2-(4-acetylpiperazin-1-yl)eth…

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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) -0.89 0.34 -18.1 1 8 0 88 343.453 5 ↓
Mid Mid (pH 6-8) -0.89 2.54 -62.45 2 8 1 89 344.461 5 ↓

Analogs

40770659
40770659

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Popular Name: N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-4-sulfonamide N-[(2S)-3-methyl-2-(4-methylpipe…

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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) 0.35 0.27 -44.81 3 7 1 83 316.451 6 ↓
Hi High (pH 8-9.5) 0.35 -0.99 -10.55 2 7 0 81 315.443 6 ↓
Mid Mid (pH 6-8) 0.35 0.75 -47.7 3 7 1 83 316.451 6 ↓

Analogs

40770657
40770657

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Popular Name: N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1H-pyrazole-4-sulfonamide N-[(2R)-3-methyl-2-(4-methylpipe…

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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) 0.35 1.15 -40.67 3 7 1 83 316.451 6 ↓
Hi High (pH 8-9.5) 0.35 -1.1 -11.68 2 7 0 81 315.443 6 ↓
Mid Mid (pH 6-8) 0.35 0.72 -42.98 3 7 1 83 316.451 6 ↓

Analogs

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Popular Name: 5-methyl-N-(2-piperazin-1-ylethyl)-1H-pyrazole-4-sulfonamide 5-methyl-N-(2-piperazin-1-ylethy…

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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) -1.14 -2.97 -48.26 4 7 1 95 274.37 5 ↓

Parameters Provided:

ring.id = 10979
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 = 10979 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=10979&filter.purchasability=annotated

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