UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37841789
37841789
37842142
37842142
35132786
35132786

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Popular Name: 3-(1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one 3-(1,4-diazepane-1-carbonyl)-4,5…

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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) -1.35 1.53 -48.97 3 6 1 78 225.272 1 ↓
Hi High (pH 8-9.5) -1.35 0.23 -8 2 6 0 74 224.264 1 ↓

Analogs

36164502
36164502
35247306
35247306
35137604
35137604
35134698
35134698
36163463
36163463

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Popular Name: 2-[4-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-1,4-diazepan-1-yl]acetamide 2-[4-(6-oxo-4,5-dihydro-1H-pyrid…

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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) -2.02 0.61 -46.82 4 8 1 109 282.324 3 ↓
Hi High (pH 8-9.5) -2.02 -1.03 -12.9 3 8 0 108 281.316 3 ↓

Parameters Provided:

ring.id = 80566
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 = 80566 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=80566&filter.purchasability=annotated

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