UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11996011
11996011

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Popular Name: (6S)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-6-(3,4-difluorophenyl)-11-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) 3.97 0.81 -28.6 1 5 0 64 489.547 4 ↓

Analogs

11996010
11996010

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Popular Name: (6R)-6-(3,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-6-(3,4-difluorophenyl)-11-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) 3.97 0.29 -24.95 1 5 0 64 489.547 4 ↓

Analogs

12023966
12023966

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Popular Name: (6S)-6-(2,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6S)-6-(2,4-difluorophenyl)-11-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) 3.97 0.74 -20.21 1 5 0 64 489.547 4 ↓

Analogs

12023961
12023961

Draw Identity 99% 90% 80% 70%

Popular Name: (6R)-6-(2,4-difluorophenyl)-11-methyl-9-oxo-N-(3-pyridylmethyl)-6,7-dihydropyrido[2,1-d][1,5]benzoth (6R)-6-(2,4-difluorophenyl)-11-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) 3.97 0.49 -22.58 1 5 0 64 489.547 4 ↓

Parameters Provided:

ring.id = 67712
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 = 67712 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=67712&filter.purchasability=annotated

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