UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

36534576
36534576

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Popular Name: N-[(1R)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1R)-2-(tert-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) 5.82 14.33 -11.05 2 5 0 70 530.668 7 ↓

Analogs

36534575
36534575

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Popular Name: N-[(1S)-2-(tert-butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1S)-2-(tert-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) 5.82 14.59 -10.25 2 5 0 70 530.668 7 ↓

Analogs

36534578
36534578

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1R)-2-(butylamino)-2-oxo-1-(…

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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) 6.08 14.57 -11.5 2 5 0 70 530.668 9 ↓

Analogs

36534577
36534577

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Popular Name: N-[(1S)-2-(butylamino)-2-oxo-1-(9-phenanthryl)ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide N-[(1S)-2-(butylamino)-2-oxo-1-(…

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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) 6.08 14.83 -10.56 2 5 0 70 530.668 9 ↓

Analogs

36536056
36536056

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Popular Name: (2R)-N-tert-butyl-2-[(2,2-diphenylacetyl)-methyl-amino]-2-(9-phenanthryl)acetamide (2R)-N-tert-butyl-2-[(2,2-diphen…

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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) 7.02 16.52 -10.22 1 4 0 49 514.669 7 ↓

Analogs

36536055
36536055

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Popular Name: (2S)-N-tert-butyl-2-[(2,2-diphenylacetyl)-methyl-amino]-2-(9-phenanthryl)acetamide (2S)-N-tert-butyl-2-[(2,2-diphen…

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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) 7.02 17.07 -11.49 1 4 0 49 514.669 7 ↓

Analogs

36536058
36536058

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Popular Name: (2R)-N-butyl-2-[(2,2-diphenylacetyl)-methyl-amino]-2-(9-phenanthryl)acetamide (2R)-N-butyl-2-[(2,2-diphenylace…

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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) 7.27 16.75 -11.71 1 4 0 49 514.669 9 ↓

Analogs

36536057
36536057

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Popular Name: (2S)-N-butyl-2-[(2,2-diphenylacetyl)-methyl-amino]-2-(9-phenanthryl)acetamide (2S)-N-butyl-2-[(2,2-diphenylace…

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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) 7.27 17.29 -11.03 1 4 0 49 514.669 9 ↓

Parameters Provided:

ring.id = 95472
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 = 95472 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95472&filter.purchasability=annotated

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