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) 1.73 5.91 -15.56 2 6 0 72 270.292 4 ↓
Lo Low (pH 4.5-6) 1.73 6.42 -47.23 3 6 1 73 271.3 4 ↓

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) 1.98 8.21 -15.37 1 6 0 63 284.319 4 ↓
Lo Low (pH 4.5-6) 1.98 8.72 -48.66 2 6 1 64 285.327 4 ↓

Analogs

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Popular Name: N-[1-(1H-imidazol-5-ylmethyl)indol-6-yl]acetamide N-[1-(1H-imidazol-5-ylmethyl)ind…

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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) 1.25 6.64 -17.58 2 5 0 63 254.293 3 ↓
Lo Low (pH 4.5-6) 1.25 7.08 -49.89 3 5 1 64 255.301 3 ↓

Analogs

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Popular Name: N-[1-(1H-imidazol-5-ylmethyl)indol-6-yl]methanesulfonamide N-[1-(1H-imidazol-5-ylmethyl)ind…

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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) 1.26 4.46 -54.02 1 6 -1 82 289.34 4 ↓
Lo Low (pH 4.5-6) 1.26 4.82 -53.49 3 6 1 81 291.356 4 ↓

Parameters Provided:

ring.id = 14568
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 = 14568 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=14568&filter.purchasability=annotated

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