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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone 2-(3-aminophenyl)-1-[(1R,5S)-1,3…

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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) 2.81 8.36 -9.26 2 3 0 46 286.419 2 ↓

Analogs

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Popular Name: 2-(3-aminophenyl)-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone 2-(3-aminophenyl)-1-[(1S,5R)-1,3…

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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) 2.81 8.36 -9.27 2 3 0 46 286.419 2 ↓

Analogs

37413684
37413684
37413682
37413682
22171069
22171069

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Popular Name: 2-(4-aminophenyl)-1-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethanone 2-(4-aminophenyl)-1-[(1S,5R)-3,3…

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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) 2.84 8.37 -9.13 2 3 0 46 286.419 2 ↓

Analogs

37413684
37413684
37413682
37413682
22171069
22171069

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-aminophenyl)-1-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethanone 2-(4-aminophenyl)-1-[(1R,5S)-3,3…

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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) 2.84 8.37 -9.17 2 3 0 46 286.419 2 ↓

Analogs

36963284
36963284
36963285
36963285
36826777
36826777
36826778
36826778
36826779
36826779

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Popular Name: (2R)-2-chloro-2-phenyl-1-[(1S,5R)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethanone (2R)-2-chloro-2-phenyl-1-[(1S,5R…

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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) 4.15 10.82 -8.05 0 2 0 20 305.849 2 ↓

Analogs

36963284
36963284
36963285
36963285
36826777
36826777
36826778
36826778
36826779
36826779

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-chloro-2-phenyl-1-[(1R,5S)-3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl]ethanone (2R)-2-chloro-2-phenyl-1-[(1R,5S…

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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) 4.15 10.83 -8.3 0 2 0 20 305.849 2 ↓

Parameters Provided:

ring.id = 36116
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 = 36116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=36116&filter.purchasability=annotated

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