UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(6-oxo-1H-pyridazine-3-carb…

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) -1.29 -1.29 -51.17 3 8 0 117 279.3 3 ↓
Hi High (pH 8-9.5) -1.29 -2.96 -43 2 8 -1 115 278.292 3 ↓
Lo Low (pH 4.5-6) -1.74 0.56 -49.09 4 8 1 114 280.308 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-acetyl-1,4-diazepane-1-carbonyl)-1H-pyridazin-6-one 3-(4-acetyl-1,4-diazepane-1-carb…

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) -0.66 1.03 -41.19 0 7 -1 89 263.277 1 ↓
Lo Low (pH 4.5-6) -1.12 2.88 -12.79 1 7 0 86 264.285 1 ↓

Parameters Provided:

ring.id = 532636
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 = 532636 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=532636&filter.purchasability=annotated

Embed Link to Results