UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

45659264
45659264
45659266
45659266

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Popular Name: (2S)-2-(4-chloroanilino)-1-(7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)butan-1-one (2S)-2-(4-chloroanilino)-1-(7,10…

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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) 3.74 6.83 -47.92 2 5 1 40 379.956 4 ↓
Hi High (pH 8-9.5) 3.74 4.79 -6.2 1 5 0 39 378.948 4 ↓

Analogs

45659264
45659264
45659266
45659266

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4-chloroanilino)-1-(7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)butan-1-one (2R)-2-(4-chloroanilino)-1-(7,10…

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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) 3.74 7.11 -47.13 2 5 1 40 379.956 4 ↓
Hi High (pH 8-9.5) 3.74 5.05 -6.21 1 5 0 39 378.948 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(7,10-dimethyl-3,7,10-triazaspiro[5.5]undecan-3-yl)-2-methyl-2-(4-methylanilino)propan-1-one 1-(7,10-dimethyl-3,7,10-triazasp…

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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) 2.79 7.18 -46.81 2 5 1 40 359.538 3 ↓
Hi High (pH 8-9.5) 2.79 5.13 -7.23 1 5 0 39 358.53 3 ↓

Parameters Provided:

ring.id = 579328
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 = 579328 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=579328&filter.purchasability=annotated

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