UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

5130172
5130172
6265452
6265452
6265455
6265455
9209450
9209450
9210739
9210739

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Popular Name: 6-amino-3-ethyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile -4-spiro-3'-(1'-benzyl-1',3'-dihydro-2'H-indol-2'-one) 6-amino-3-ethyl-2,4-dihydropyran…

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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) 2.72 5.16 -13.25 3 7 0 108 397.438 3 ↓
Ref Reference (pH 7) 2.72 6.11 -13.66 3 7 0 108 397.438 3 ↓

Analogs

4168951
4168951
9191714
9191714
9191715
9191715

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Popular Name: amino-[(4-chlorophenyl)methyl]-methyl-oxo-BLAHcarbonitrile amino-[(4-chlorophenyl)methyl]-m…

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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) 2.83 5.92 -12.78 3 7 0 108 417.856 2 ↓

Analogs

9191714
9191714
9191715
9191715
4168950
4168950

Draw Identity 99% 90% 80% 70%

Popular Name: amino-[(4-chlorophenyl)methyl]-methyl-oxo-BLAHcarbonitrile amino-[(4-chlorophenyl)methyl]-m…

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Activity (Go SEA)

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) 2.83 6.14 -13.99 3 7 0 108 417.856 2 ↓

Parameters Provided:

ring.id = 246413
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 = 246413 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246413&filter.purchasability=annotated

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