UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4891184
4891184
4891187
4891187
267121
267121

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Popular Name: N-(2,4,6-trimethylphenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(2,4,6-trimethylphenyl)bicyclo…

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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) 4.89 10.49 -7.48 1 2 0 29 283.415 2 ↓

Analogs

4891187
4891187
4891181
4891181

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4,6-trimethylphenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(2,4,6-trimethylphenyl)bicyclo…

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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) 4.89 10.52 -6.27 1 2 0 29 283.415 2 ↓

Analogs

4891181
4891181

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,4,6-trimethylphenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(2,4,6-trimethylphenyl)bicyclo…

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) 4.89 10.46 -6.23 1 2 0 29 283.415 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-nitrophenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(3-nitrophenyl)bicyclo[6.1.0]n…

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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) 4.56 8.94 -15.63 1 5 0 75 286.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-nitrophenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(3-nitrophenyl)bicyclo[6.1.0]n…

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) 4.56 8.91 -7.73 1 5 0 75 286.331 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-nitrophenyl)bicyclo[6.1.0]non-6-ene-9-carboxamide N-(3-nitrophenyl)bicyclo[6.1.0]n…

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) 4.56 9.15 -14.14 1 5 0 75 286.331 3 ↓

Parameters Provided:

ring.id = 249943
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 = 249943 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=249943&filter.purchasability=annotated

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