UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12S,13R)-6,13-bis(3-bromophenyl)-5,12-dimethyl-7,14-diazacyclotetradeca-3,10-diene-1,8 (3E,5S,6R,10E,12S,13R)-6,13-bis(…

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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) 5.22 11.95 -9.84 2 4 0 58 560.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12R,13R)-6,13-bis(3-bromophenyl)-5,12-dimethyl-7,14-diazacyclotetradeca-3,10-diene-1,8 (3E,5S,6R,10E,12R,13R)-6,13-bis(…

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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) 5.22 12.11 -9.64 2 4 0 58 560.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12S,13S)-6,13-bis(3-bromophenyl)-5,12-dimethyl-7,14-diazacyclotetradeca-3,10-diene-1,8 (3E,5S,6R,10E,12S,13S)-6,13-bis(…

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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) 5.22 12.68 -10.37 2 4 0 58 560.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12R,13S)-6,13-bis(3-bromophenyl)-5,12-dimethyl-7,14-diazacyclotetradeca-3,10-diene-1,8 (3E,5S,6R,10E,12R,13S)-6,13-bis(…

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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) 5.22 12.63 -10.23 2 4 0 58 560.33 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12R,13R)-5,12-dimethyl-6,13-diphenyl-7,14-diazacyclotetradeca-3,10-diene-1,8-dione (3E,5S,6R,10E,12R,13R)-5,12-dime…

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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) 3.65 10.88 -10.06 2 4 0 58 402.538 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12S,13S)-5,12-dimethyl-6,13-diphenyl-7,14-diazacyclotetradeca-3,10-diene-1,8-dione (3E,5S,6R,10E,12S,13S)-5,12-dime…

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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) 3.65 11.45 -10.93 2 4 0 58 402.538 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3E,5S,6R,10E,12R,13S)-5,12-dimethyl-6,13-diphenyl-7,14-diazacyclotetradeca-3,10-diene-1,8-dione (3E,5S,6R,10E,12R,13S)-5,12-dime…

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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) 3.65 11.4 -10.76 2 4 0 58 402.538 2 ↓

Parameters Provided:

ring.id = 471969
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 = 471969 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=471969&filter.purchasability=annotated

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