UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4aR,5R)-3-ethyl-8-nitro-1'-[3-(trifluoromethyl)phenyl]spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]q (4aR,5R)-3-ethyl-8-nitro-1'-[3-(…

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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) 3.23 6.02 -43.01 0 10 -1 125 516.456 4 ↓
Mid Mid (pH 6-8) 2.67 8.28 -56.27 1 10 0 126 517.464 4 ↓
Mid Mid (pH 6-8) 3.38 8.42 -13.36 1 10 0 119 517.464 4 ↓

Analogs

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Popular Name: (4aR,5R)-1'-(4-fluorophenyl)-3-methyl-8-nitro-spiro[2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline- (4aR,5R)-1'-(4-fluorophenyl)-3-m…

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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) 2.15 4.28 -40.7 0 10 -1 125 452.422 2 ↓
Mid Mid (pH 6-8) 1.59 6.71 -53.85 1 10 0 126 453.43 2 ↓
Mid Mid (pH 6-8) 2.15 6.69 -56.37 1 10 0 126 453.43 2 ↓

Parameters Provided:

ring.id = 87983
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 = 87983 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=87983&filter.purchasability=annotated

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