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) 6.84 15.18 -27.72 1 5 1 55 463.554 7 ↓
Mid Mid (pH 6-8) 6.84 14.42 -11.02 0 5 0 53 462.546 7 ↓

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) 6.84 15.18 -27.19 1 5 1 55 463.554 7 ↓
Mid Mid (pH 6-8) 6.84 14.4 -11 0 5 0 53 462.546 7 ↓

Analogs

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Popular Name: 2-(4-benzyloxy-2-fluoro-phenyl)-1-[(1R)-cyclohex-2-en-1-yl]thieno[2,3-d]imidazole-5-carboxylic 2-(4-benzyloxy-2-fluoro-phenyl)-…

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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) 6.58 15.16 -44.46 1 5 0 68 448.519 6 ↓
Hi High (pH 8-9.5) 6.58 14.33 -55.22 0 5 -1 67 447.511 6 ↓

Analogs

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Popular Name: 2-(4-benzyloxy-2-fluoro-phenyl)-1-[(1S)-cyclohex-2-en-1-yl]thieno[2,3-d]imidazole-5-carboxylic 2-(4-benzyloxy-2-fluoro-phenyl)-…

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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) 6.58 15.12 -44.35 1 5 0 68 448.519 6 ↓
Hi High (pH 8-9.5) 6.58 14.35 -54.87 0 5 -1 67 447.511 6 ↓

Parameters Provided:

ring.id = 195739
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 = 195739 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=195739&filter.purchasability=annotated

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