UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-cycloheptyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cycloheptyl-(o-tolylmethyl)-di…

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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) 6.00 12.26 -31.29 1 5 0 66 486.637 4 ↓

Analogs

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Popular Name: N-cycloheptyl-(o-tolylmethyl)-dioxo-BLAHcarboxamide N-cycloheptyl-(o-tolylmethyl)-di…

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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) 6.00 12.62 -34.65 1 5 0 66 486.637 4 ↓

Analogs

8597339
8597339
8597340
8597340

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Popular Name: (4-chlorophenyl)methyl-N-cycloheptyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

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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) 6.27 12.45 -31.84 1 5 0 66 507.055 4 ↓

Analogs

8597339
8597339
8597340
8597340

Draw Identity 99% 90% 80% 70%

Popular Name: (4-chlorophenyl)methyl-N-cycloheptyl-dioxo-BLAHcarboxamide (4-chlorophenyl)methyl-N-cyclohe…

Find On: PubMed — Wikipedia — Google

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) 6.27 12.44 -31.7 1 5 0 66 507.055 4 ↓

Analogs

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Popular Name: N-cycloheptyl-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-cycloheptyl-[(4-fluorophenyl)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) 5.76 12 -32.15 1 5 0 66 490.6 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cycloheptyl-[(4-fluorophenyl)methyl]-dioxo-BLAHcarboxamide N-cycloheptyl-[(4-fluorophenyl)m…

Find On: PubMed — Wikipedia — Google

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) 5.76 11.99 -32.02 1 5 0 66 490.6 4 ↓

Parameters Provided:

ring.id = 70073
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 = 70073 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=70073&filter.purchasability=annotated

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