UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36532485
36532485
36532486
36532486
36532487
36532487
36587967
36587967
36587968
36587968

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Popular Name: (3S)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1S)-2-(tert-butylamino)…

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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) 6.71 15.29 -9.8 1 4 0 49 466.625 7 ↓

Analogs

36532486
36532486
36532487
36532487
36587967
36587967
36587968
36587968
36587969
36587969

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Popular Name: (3R)-N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1S)-2-(tert-butylamino)…

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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) 6.71 15.29 -9.51 1 4 0 49 466.625 7 ↓

Analogs

36532487
36532487
36587967
36587967
36587968
36587968
36587969
36587969
36587970
36587970

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1R)-2-(tert-butylamino)…

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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) 6.71 15.26 -9.55 1 4 0 49 466.625 7 ↓

Analogs

36587967
36587967
36587968
36587968
36587969
36587969
36587970
36587970
36532484
36532484

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1R)-2-(tert-butylamino)…

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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) 6.71 15.26 -9.68 1 4 0 49 466.625 7 ↓

Analogs

36532493
36532493
36532494
36532494
36532495
36532495

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Popular Name: (3S)-N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3S)-N-methyl-N-[(1S)-2-oxo-1-(9…

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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) 8.26 17.92 -9.9 1 4 0 49 522.733 9 ↓

Analogs

36532494
36532494
36532495
36532495
36532492
36532492

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(1S)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3R)-N-methyl-N-[(1S)-2-oxo-1-(9…

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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) 8.26 17.92 -9.71 1 4 0 49 522.733 9 ↓

Analogs

36532495
36532495
36532492
36532492
36532493
36532493

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3S)-N-methyl-N-[(1R)-2-oxo-1-(9…

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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) 8.26 18.27 -8.31 1 4 0 49 522.733 9 ↓

Analogs

36532492
36532492
36532493
36532493
36532494
36532494

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-methyl-N-[(1R)-2-oxo-1-(9-phenanthryl)-2-(1,1,3,3-tetramethylbutylamino)ethyl]-3-phenyl-butan (3R)-N-methyl-N-[(1R)-2-oxo-1-(9…

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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) 8.26 18.27 -8.37 1 4 0 49 522.733 9 ↓

Analogs

36532497
36532497
36532498
36532498
36532499
36532499
36572364
36572364
36572365
36572365

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Popular Name: (3R)-N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1R)-2-(butylamino)-2-ox…

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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) 6.96 15.24 -9.85 1 4 0 49 466.625 9 ↓

Analogs

36532498
36532498
36532499
36532499
36572364
36572364
36572365
36572365
36572366
36572366

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3R)-N-[(1S)-2-(butylamino)-2-ox…

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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) 6.96 15.6 -9.81 1 4 0 49 466.625 9 ↓

Analogs

36532499
36532499
36572364
36572364
36572365
36572365
36572366
36572366
36572367
36572367

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1R)-2-(butylamino)-2-ox…

Find On: PubMed — Wikipedia — Google

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) 6.96 15.24 -9.55 1 4 0 49 466.625 9 ↓

Analogs

36572364
36572364
36572365
36572365
36572366
36572366
36572367
36572367
36572372
36572372

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-N-methyl-3-phenyl-butanamide (3S)-N-[(1S)-2-(butylamino)-2-ox…

Find On: PubMed — Wikipedia — Google

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) 6.96 15.6 -10.02 1 4 0 49 466.625 9 ↓

Parameters Provided:

ring.id = 94134
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 = 94134 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=94134&filter.purchasability=annotated

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