UCSF
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Analogs

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Popular Name: 3-(4-tert-butylcyclohexyl)-6-chloro-[1,2,4]triazolo[3,4-f]pyridazine 3-(4-tert-butylcyclohexyl)-6-chl…

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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) 4.15 9.55 -7.56 0 4 0 43 292.814 2 ↓

Analogs

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Popular Name: (1S,2R)-2-(6-methyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)cyclohexanecarboxylic (1S,2R)-2-(6-methyl-[1,2,4]triaz…

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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) 1.20 7.82 -64.81 0 6 -1 83 259.289 2 ↓

Analogs

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Popular Name: (1S,2S)-2-(6-methyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)cyclohexanecarboxylic (1S,2S)-2-(6-methyl-[1,2,4]triaz…

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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) 1.20 7.47 -61.44 0 6 -1 83 259.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-(6-methyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)cyclohexanecarboxylic (1R,2R)-2-(6-methyl-[1,2,4]triaz…

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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) 1.20 7.81 -64.6 0 6 -1 83 259.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-(6-methyl-[1,2,4]triazolo[3,4-f]pyridazin-3-yl)cyclohexanecarboxylic (1R,2S)-2-(6-methyl-[1,2,4]triaz…

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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) 1.20 7.85 -67.2 0 6 -1 83 259.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-butylcyclohexyl)-6-chloro-[1,2,4]triazolo[3,4-f]pyridazine 3-(4-butylcyclohexyl)-6-chloro-[…

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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) 4.57 10.09 -8.54 0 4 0 43 292.814 4 ↓

Parameters Provided:

ring.id = 136511
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 = 136511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=136511&filter.purchasability=annotated

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