UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-isopropylphenyl)-4-[2-[(2R)-2-methyl-1-piperidyl]ethylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[2-[(2R)…

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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) 3.30 9.79 -38.61 1 4 0 51 341.475 5 ↓
Hi High (pH 8-9.5) 3.30 7.65 -6.28 0 4 0 50 340.467 5 ↓
Hi High (pH 8-9.5) 3.30 7.68 -6.14 0 4 0 50 340.467 5 ↓

Analogs

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Popular Name: 3-(4-isopropylphenyl)-4-[2-[(2S)-2-methyl-1-piperidyl]ethylamino]cyclobut-3-ene-1,2-dione 3-(4-isopropylphenyl)-4-[2-[(2S)…

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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) 3.30 9.8 -37.61 1 4 0 51 341.475 5 ↓
Hi High (pH 8-9.5) 3.30 7.66 -6.73 0 4 0 50 340.467 5 ↓
Hi High (pH 8-9.5) 3.30 7.69 -5.75 0 4 0 50 340.467 5 ↓

Parameters Provided:

ring.id = 178016
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 = 178016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=178016&filter.purchasability=annotated

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