UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-methyl-6-[4-(3,3,3-trifluoropropanoyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one 2-methyl-6-[4-(3,3,3-trifluoropr…

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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) -0.26 4.2 -16.68 0 7 0 73 334.298 3 ↓

Analogs

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Popular Name: 3-[4-[(1R)-1-methylpropyl]piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[4-[(1R)-1-methylpropyl]pipera…

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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) 0.18 2.29 -7.09 1 6 0 65 266.345 3 ↓
Mid Mid (pH 6-8) 0.18 4.09 -41.6 2 6 1 66 267.353 3 ↓

Analogs

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Popular Name: 3-[4-[(1S)-1-methylpropyl]piperazine-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one 3-[4-[(1S)-1-methylpropyl]pipera…

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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) 0.18 2.18 -7.05 1 6 0 65 266.345 3 ↓
Mid Mid (pH 6-8) 0.18 4.1 -41.51 2 6 1 66 267.353 3 ↓

Analogs

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Popular Name: methyl methyl

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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) -0.93 2.84 -11.72 0 8 0 83 282.3 2 ↓

Analogs

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Popular Name: N-ethyl-4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)piperazine-1-carboxamide N-ethyl-4-(6-oxo-4,5-dihydro-1H-…

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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) -0.45 1.12 -13.68 2 8 0 94 281.316 2 ↓

Analogs

35128192
35128192
35128120
35128120
35128326
35128326
35149882
35149882
35187852
35187852

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Popular Name: 3-(4-prop-2-ynylpiperazine-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(4-prop-2-ynylpiperazine-1-car…

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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) -0.87 1.27 -8.91 1 6 0 65 248.286 2 ↓
Lo Low (pH 4.5-6) -0.87 3.55 -44.75 2 6 1 66 249.294 2 ↓

Analogs

35680098
35680098

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Popular Name: methyl methyl

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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) -1.16 0.95 -11.87 1 8 0 91 282.3 4 ↓
Lo Low (pH 4.5-6) -1.16 3.11 -47.99 2 8 1 93 283.308 4 ↓

Parameters Provided:

ring.id = 30469
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 = 30469 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=30469&filter.purchasability=annotated

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