UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(3R)-3-methyl-4-[4-(1H-pyridazin-2-yl)phthalazin-1-yl]piperazin-1-yl]-phenyl-methanone [(3R)-3-methyl-4-[4-(1H-pyridazi…

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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) 3.35 12.9 -32.29 2 7 1 71 413.505 3 ↓
Mid Mid (pH 6-8) 3.35 12.91 -34.62 2 7 1 71 413.505 3 ↓
Mid Mid (pH 6-8) 3.35 12.74 -16.54 1 7 0 70 412.497 3 ↓

Analogs

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Popular Name: 2-[2-[4-[2-[4-[5-(carboxymethyl)-1,3-benzoxazol-2-yl]phenyl]pyridazin-1-yl]phenyl]-1,3-benzoxazol-5- 2-[2-[4-[2-[4-[5-(carboxymethyl)…

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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) 5.56 15.11 -108.58 0 10 -2 142 582.572 8 ↓

Analogs

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Popular Name: methyl methyl

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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) 6.79 15.3 -25.08 0 10 0 115 612.642 10 ↓

Parameters Provided:

ring.id = 186845
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 = 186845 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=186845&filter.purchasability=annotated

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