UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-{[(4,4-dimethyl-2,6-dioxocyclohexyliden)methyl]amino}benzenecarboxamide 2-{[(4,4-dimethyl-2,6-dioxocyclo…

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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) 1.50 4.72 -54.51 2 5 -1 96 285.323 3 ↓
Mid Mid (pH 6-8) 0.92 -2.23 -20.95 2 5 0 89 286.331 3 ↓
Mid Mid (pH 6-8) 0.58 3.5 -47.81 4 5 1 92 287.339 3 ↓

Analogs

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Popular Name: 5-[(4,4-dimethyl-2,6-dioxo-cyclohexylidene)methylamino]-2-hydroxy-benzoic 5-[(4,4-dimethyl-2,6-dioxo-cyclo…

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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) 2.64 6.06 -107.1 1 6 -2 113 301.298 3 ↓
Lo Low (pH 4.5-6) 2.64 4.54 -70.86 2 6 -1 110 302.306 3 ↓

Analogs

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Popular Name: 2-[(2-hydroxy-5-nitro-anilino)methylene]-5,5-dimethyl-cyclohexane-1,3-dione 2-[(2-hydroxy-5-nitro-anilino)me…

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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) 2.40 5.36 -41.52 1 7 -1 119 303.294 3 ↓
Mid Mid (pH 6-8) 2.40 6.11 -110.22 0 7 -2 121 302.286 3 ↓
Lo Low (pH 4.5-6) 1.48 5.56 -11.55 2 7 0 112 304.302 3 ↓

Analogs

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Popular Name: acetamide, N-[5-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-2-methylphenyl]- acetamide, N-[5-[[(4,4-dimethyl-…

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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) 2.33 7.25 -56.55 1 5 -1 82 313.377 3 ↓
Lo Low (pH 4.5-6) 1.41 7.34 -15.7 2 5 0 75 314.385 3 ↓

Analogs

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Popular Name: benzenepropanamide, 4-[[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino]-N-methyl- benzenepropanamide, 4-[[(4,4-dim…

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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) 2.53 7.22 -46.22 1 5 -1 82 327.404 5 ↓
Lo Low (pH 4.5-6) 2.53 5.7 -21.2 2 5 0 79 328.412 5 ↓

Analogs

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Popular Name: 2-diethylaminoethyl 2-diethylaminoethyl

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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) 3.68 11.79 -58.3 1 6 0 83 386.492 9 ↓
Lo Low (pH 4.5-6) 3.68 10.24 -44.68 2 6 1 80 387.5 9 ↓

Parameters Provided:

ring.id = 246490
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 = 246490 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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