UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35896927
35896927
35896928
35896928
35896929
35896929

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Popular Name: (2S)-N-cyclopropyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-cyclopropyl-2-[[(1S)-1-(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) 4.00 11.87 -22.75 1 5 0 59 406.526 6 ↓

Analogs

35896928
35896928
35896929
35896929
35896926
35896926

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Popular Name: (2S)-N-cyclopropyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-cyclopropyl-2-[[(1R)-1-(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) 4.00 11.72 -20.04 1 5 0 59 406.526 6 ↓

Analogs

35896929
35896929
35896926
35896926
35896927
35896927

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1S)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-cyclopropyl-2-[[(1S)-1-(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) 4.00 11.85 -22.98 1 5 0 59 406.526 6 ↓

Analogs

35896926
35896926
35896927
35896927
35896928
35896928

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1R)-1-(m-tolyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-cyclopropyl-2-[[(1R)-1-(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) 4.00 11.64 -20.47 1 5 0 59 406.526 6 ↓

Analogs

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Popular Name: (2S)-N-cyclopropyl-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butana (2S)-N-cyclopropyl-2-[[(1S)-2-(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) 4.86 13.12 -21.19 1 5 0 59 434.58 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butana (2R)-N-cyclopropyl-2-[[(1S)-2-(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) 4.86 13.14 -16 1 5 0 59 434.58 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butana (2S)-N-cyclopropyl-2-[[(1R)-2-(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) 4.86 12.98 -19.03 1 5 0 59 434.58 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butana (2R)-N-cyclopropyl-2-[[(1R)-2-(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) 4.86 12.96 -19.4 1 5 0 59 434.58 8 ↓

Analogs

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Popular Name: N-cyclopropyl-2-[[(1R)-2-(3-methylbutanoyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamid N-cyclopropyl-2-[[(1R)-2-(3-meth…

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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) 4.44 12.49 -19.32 1 5 0 59 420.553 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyclopropyl-2-[[(1S)-2-(3-methylbutanoyl)-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamid N-cyclopropyl-2-[[(1S)-2-(3-meth…

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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) 4.44 12.63 -21.86 1 5 0 59 420.553 7 ↓

Analogs

35854767
35854767
35854768
35854768
35854769
35854769
35854770
35854770

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Popular Name: (2S)-N-cyclopropyl-2-[[(1S)-2-propanoyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-cyclopropyl-2-[[(1S)-2-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) 4.03 11.88 -22.64 1 5 0 59 406.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-cyclopropyl-2-[[(1R)-2-propanoyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2S)-N-cyclopropyl-2-[[(1R)-2-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) 4.03 11.74 -20 1 5 0 59 406.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1S)-2-propanoyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-cyclopropyl-2-[[(1S)-2-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) 4.03 11.86 -22.88 1 5 0 59 406.526 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-cyclopropyl-2-[[(1R)-2-propanoyl-1-(p-tolyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (2R)-N-cyclopropyl-2-[[(1R)-2-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) 4.03 11.65 -20.44 1 5 0 59 406.526 6 ↓

Parameters Provided:

ring.id = 43711
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 = 43711 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=43711&filter.purchasability=annotated

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