UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

11813503
11813503

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Popular Name: (2R)-6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6 (2R)-6-[(E)-3-(3,4-difluoropheny…

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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) 3.02 3.12 -25.97 0 7 0 80 430.455 5 ↓

Analogs

11813501
11813501

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Popular Name: (2S)-6-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6 (2S)-6-[(E)-3-(3,4-difluoropheny…

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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) 3.02 3.13 -28.2 0 7 0 80 430.455 5 ↓

Analogs

11996255
11996255

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Popular Name: (2R)-6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-aza (2R)-6-[(E)-3-(4-chlorophenyl)pr…

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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) 3.45 1.5 -23.15 0 7 0 80 428.92 5 ↓

Analogs

11996254
11996254

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Popular Name: (2S)-6-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-aza (2S)-6-[(E)-3-(4-chlorophenyl)pr…

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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) 3.45 1.39 -15.35 0 7 0 80 428.92 5 ↓

Analogs

12026781
12026781

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Popular Name: (2R)-6-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6 (2R)-6-[(E)-3-(3,5-difluoropheny…

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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) 3.02 3.13 -23.05 0 7 0 80 430.455 5 ↓

Analogs

12026774
12026774

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Popular Name: (2S)-6-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6 (2S)-6-[(E)-3-(3,5-difluoropheny…

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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) 3.02 3.14 -24.68 0 7 0 80 430.455 5 ↓

Parameters Provided:

ring.id = 46593
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 = 46593 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=46593&filter.purchasability=annotated

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