UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2-furyl)-2-(4-{6-nitro-2-oxo-2H-chromen-3-yl}-1,3-thiazol-2-yl)acrylonitrile 3-(2-furyl)-2-(4-{6-nitro-2-oxo-…

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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) 2.85 10.14 -46.7 1 3 1 25 287.427 7 ↓
Hi High (pH 8-9.5) 2.85 8.04 -9.43 0 3 0 24 286.419 7 ↓

Analogs

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Popular Name: 5-[(2S)-2-isopropyl-2,5-dihydropyrrole-1-carbonyl]-2,3-dimethyl-benzenesulfonamide 5-[(2S)-2-isopropyl-2,5-dihydrop…

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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) 1.84 3.49 -18.15 2 5 0 80 322.43 3 ↓

Analogs

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Popular Name: 5-[(2R)-2-isopropyl-2,5-dihydropyrrole-1-carbonyl]-2,3-dimethyl-benzenesulfonamide 5-[(2R)-2-isopropyl-2,5-dihydrop…

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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) 1.84 3.99 -19.48 2 5 0 80 322.43 3 ↓

Analogs

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Popular Name: 2-[3-(2,5-dihydropyrrole-1-carbonyl)anilino]acetic 2-[3-(2,5-dihydropyrrole-1-carbo…

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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) -0.55 5.01 -50.62 1 5 -1 72 245.258 4 ↓
Lo Low (pH 4.5-6) -0.55 3.02 -15.87 2 5 0 70 246.266 4 ↓

Parameters Provided:

ring.id = 420747
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 = 420747 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=420747&filter.purchasability=annotated

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