UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(4-methylpiperazin-1-yl)ethyl]pyridazin-3-amine N-[2-(4-methylpiperazin-1-yl)eth…

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) 0.11 2.77 -45.85 2 5 1 45 222.316 4 ↓
Hi High (pH 8-9.5) 0.11 0.5 -7.91 1 5 0 44 221.308 4 ↓
Mid Mid (pH 6-8) 0.11 3.05 -77.84 3 5 2 47 223.324 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.22 4.74 -38.84 2 5 1 45 264.397 5 ↓
Hi High (pH 8-9.5) 1.22 3.09 -7.84 1 5 0 44 263.389 5 ↓
Mid Mid (pH 6-8) 1.22 4.81 -79.79 3 5 2 47 265.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

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) 1.22 5.17 -43.28 2 5 1 45 264.397 5 ↓
Hi High (pH 8-9.5) 1.22 4.13 -7.29 1 5 0 44 263.389 5 ↓
Mid Mid (pH 6-8) 1.22 4.83 -79.77 3 5 2 47 265.405 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-piperazin-1-ylethyl)pyridazin-3-amine N-(2-piperazin-1-ylethyl)pyridaz…

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) -0.48 0.67 -46.46 3 5 1 58 208.289 4 ↓
Hi High (pH 8-9.5) -0.48 -0.68 -7.96 2 5 0 53 207.281 4 ↓
Mid Mid (pH 6-8) -0.48 0.85 -81.7 4 5 2 59 209.297 4 ↓

Analogs

40770402
40770402

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2S)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyridazin-3-amine 6-chloro-N-[(2S)-3-methyl-2-(4-m…

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) 2.44 4.89 -39.78 2 5 1 45 298.842 5 ↓
Hi High (pH 8-9.5) 2.44 3.5 -7.34 1 5 0 44 297.834 5 ↓

Analogs

40770400
40770400

Draw Identity 99% 90% 80% 70%

Popular Name: 6-chloro-N-[(2R)-3-methyl-2-(4-methylpiperazin-1-yl)butyl]pyridazin-3-amine 6-chloro-N-[(2R)-3-methyl-2-(4-m…

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) 2.44 5.76 -37.67 2 5 1 45 298.842 5 ↓
Hi High (pH 8-9.5) 2.44 4.54 -6.97 1 5 0 44 297.834 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(2-piperazin-1-ylethylamino)pyridazine-3-carboxylic 6-(2-piperazin-1-ylethylamino)py…

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 1.2 -82.33 3 7 0 98 251.29 5 ↓
Lo Low (pH 4.5-6) -0.64 1.36 -87.46 4 7 1 99 252.298 5 ↓
Lo Low (pH 4.5-6) -0.64 3.46 -155.53 4 7 1 99 252.298 5 ↓

Parameters Provided:

ring.id = 25682
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 = 25682 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25682&filter.purchasability=annotated

Embed Link to Results