UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 1.28 11.66 -51.49 2 10 -1 153 390.335 5 ↓
Mid Mid (pH 6-8) 0.47 10.65 -20.04 3 10 0 151 391.343 5 ↓
Mid Mid (pH 6-8) -0.73 11.63 -12.56 2 10 0 147 391.343 6 ↓

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) -0.18 8.63 -46.02 2 10 -1 153 318.269 5 ↓
Mid Mid (pH 6-8) -2.19 8.17 -12.41 2 10 0 147 319.277 6 ↓
Mid Mid (pH 6-8) -1.44 10.09 -9.37 3 10 0 151 319.277 5 ↓

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) 0.29 9.45 -43.2 2 10 -1 153 358.265 5 ↓
Mid Mid (pH 6-8) -1.73 8.54 -13.44 2 10 0 147 359.273 6 ↓
Mid Mid (pH 6-8) -0.52 7.51 -20.27 3 10 0 151 359.273 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.67 9.78 -51.06 2 11 -1 166 355.29 6 ↓
Mid Mid (pH 6-8) -2.69 8.6 -12.21 2 11 0 160 356.298 7 ↓
Mid Mid (pH 6-8) -1.48 7.46 -24.43 3 11 0 163 356.298 6 ↓

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) -0.20 8.74 -42.95 2 10 -1 153 320.285 6 ↓
Mid Mid (pH 6-8) -1.46 7.46 -13.8 3 10 0 151 321.293 6 ↓
Mid Mid (pH 6-8) -2.22 8.84 -10.49 2 10 0 147 321.293 7 ↓

Analogs

16942802
16942802

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Popular Name: 3-imino-6-[1-(3-imino-5-oxo-2H-imidazo[2,1-c][1,2,4]triazol-6-yl)-1-methyl-2-oxo-heptyl]-2H-imidazo[ 3-imino-6-[1-(3-imino-5-oxo-2H-i…

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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) 0.13 11.95 -20.56 4 13 0 189 398.387 7 ↓

Parameters Provided:

ring.id = 39833
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 = 39833 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=39833&filter.purchasability=annotated

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