UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4169330
4169330
26100799
26100799
26290250
26290250
930331
930331
4169320
4169320

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Popular Name: 8,9-dimethyl-6-(p-tolyl)-2-(pyrrolidin-1-ylcarbonylmethyl)-10-thia-2,5-diazabicyclo[5.3.0]deca-5,8,1 8,9-dimethyl-6-(p-tolyl)-2-(pyrr…

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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) 2.65 -1.96 -16.45 0 5 0 52 395.528 3 ↓

Analogs

4212543
4212543
12701246
12701246
4169324
4169324
4169325
4169325
4169313
4169313

Draw Identity 99% 90% 80% 70%

Popular Name: 9-methyl-2-phenyl-6-(pyrrolidin-1-ylcarbonylmethyl)-8-thia-3,6-diazabicyclo[5.3.0]deca-2,9,11-trien- 9-methyl-2-phenyl-6-(pyrrolidin-…

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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) 1.82 -2.4 -14.26 0 5 0 52 367.474 3 ↓

Parameters Provided:

ring.id = 246835
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 = 246835 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246835&filter.purchasability=annotated

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