UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1,3-dihydrobenzimidazol-2-one 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.09 4.24 -8.24 3 4 0 61 241.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1,3-dihydrobenzimidazol-2-one 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.09 3.82 -8.02 3 4 0 61 241.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1,3-dihydrobenzimidazol-2-one 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.09 4.06 -8.03 3 4 0 61 241.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-1,3-dihydrobenzimidazol-2-one 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.09 3.93 -7.86 3 4 0 61 241.294 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-6-bromo-1,3-dihydrobenzimidazol-2-one 5-[[(1R,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.82 4.96 -7.09 3 4 0 61 320.19 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-6-bromo-1,3-dihydrobenzimidazol-2-one 5-[[(1R,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.82 4.54 -6.86 3 4 0 61 320.19 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]hept-3-enyl]amino]-6-bromo-1,3-dihydrobenzimidazol-2-one 5-[[(1S,5R,6R)-6-bicyclo[3.2.0]h…

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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) 3.82 4.77 -6.97 3 4 0 61 320.19 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]hept-3-enyl]amino]-6-bromo-1,3-dihydrobenzimidazol-2-one 5-[[(1S,5R,6S)-6-bicyclo[3.2.0]h…

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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) 3.82 4.64 -6.62 3 4 0 61 320.19 2 ↓

Parameters Provided:

ring.id = 548630
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 = 548630 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=548630&filter.purchasability=annotated

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