UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-methyl-4-piperidyl)methyl]pyridazin-3-amine N-[(1-methyl-4-piperidyl)methyl]…

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) 0.99 5.37 -41.78 2 4 1 42 207.301 3 ↓
Mid Mid (pH 6-8) 0.99 5.54 -80.53 3 4 2 43 208.309 3 ↓
Mid Mid (pH 6-8) 0.99 5.54 -78.95 3 4 2 43 208.309 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1-ethyl-4-piperidyl)methyl]pyridazin-3-amine N-[(1-ethyl-4-piperidyl)methyl]p…

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) 1.37 6.03 -40.75 2 4 1 42 221.328 4 ↓
Mid Mid (pH 6-8) 1.37 6.2 -78.53 3 4 2 43 222.336 4 ↓
Mid Mid (pH 6-8) 1.37 6.2 -80.34 3 4 2 43 222.336 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-piperidylmethyl)pyridazin-3-amine N-(4-piperidylmethyl)pyridazin-3…

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) 0.40 3.14 -46.2 3 4 1 54 193.274 3 ↓
Mid Mid (pH 6-8) 0.40 3.31 -82.66 4 4 2 56 194.282 3 ↓
Mid Mid (pH 6-8) 0.40 3.32 -84.1 4 4 2 56 194.282 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[1-[(2R)-2-hydroxypropyl]-4-piperidyl]methyl-methyl-amino]-5,6-dimethyl-pyridazine-4-carbonitrile 3-[[1-[(2R)-2-hydroxypropyl]-4-p…

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) 1.66 7.11 -34.05 2 6 1 77 318.445 5 ↓
Lo Low (pH 4.5-6) 1.66 7.23 -84.99 3 6 2 79 319.453 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[[1-[(2S)-2-hydroxypropyl]-4-piperidyl]methyl-methyl-amino]-5,6-dimethyl-pyridazine-4-carbonitrile 3-[[1-[(2S)-2-hydroxypropyl]-4-p…

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) 1.66 7.04 -34.28 2 6 1 77 318.445 5 ↓
Lo Low (pH 4.5-6) 1.66 7.13 -87.05 3 6 2 79 319.453 5 ↓

Parameters Provided:

ring.id = 25826
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 = 25826 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25826&filter.purchasability=annotated

Embed Link to Results