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) 1.70 3.32 -6.29 2 4 0 50 224.235 3 ↓

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) 1.70 3.6 -5.55 2 4 0 50 224.235 3 ↓

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) 1.70 3.59 -4.91 2 4 0 50 224.235 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.70 3.32 -5.66 2 4 0 50 224.235 3 ↓

Analogs

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Popular Name: 2-[(3S)-pyrazolidin-3-yl]aniline 2-[(3S)-pyrazolidin-3-yl]aniline

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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) 1.01 1.02 -3.01 4 3 0 50 163.224 1 ↓
Lo Low (pH 4.5-6) 1.01 0.9 -42.3 5 3 1 52 164.232 1 ↓
Lo Low (pH 4.5-6) 1.01 1.58 -39.89 5 3 1 55 164.232 1 ↓

Analogs

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Popular Name: 2-[(3R)-pyrazolidin-3-yl]aniline 2-[(3R)-pyrazolidin-3-yl]aniline

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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) 1.01 0.83 -3.13 4 3 0 50 163.224 1 ↓
Lo Low (pH 4.5-6) 1.01 1.39 -38.51 5 3 1 55 164.232 1 ↓
Lo Low (pH 4.5-6) 1.01 0.7 -42.73 5 3 1 52 164.232 1 ↓

Parameters Provided:

ring.id = 74316
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 = 74316 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=74316&filter.purchasability=annotated

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