UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-3-oxo-N-propyl-1,4…

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) 2.62 8 -11.23 1 4 0 49 322.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-3-oxo-N-propyl-1,4…

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) 2.62 9.28 -14.41 1 4 0 49 322.408 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N,N-dimethyl-3-oxo…

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) 1.55 8.23 -11.79 0 4 0 41 308.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N,N-dimethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N,N-dimethyl-3-oxo…

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) 1.55 9.12 -16.01 0 4 0 41 308.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N-(2-methoxyethyl)…

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) 1.73 6.31 -11.57 1 5 0 59 338.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N-(2-methoxyethyl)…

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) 1.73 7.6 -14.16 1 5 0 59 338.407 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N-(3-methoxypropyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N-(3-methoxypropyl…

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) 2.00 7.06 -12.18 1 5 0 59 352.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N-(3-methoxypropyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N-(3-methoxypropyl…

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) 2.00 8.34 -14.7 1 5 0 59 352.434 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N-isopentyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N-isopentyl-3-oxo-…

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) 3.40 9.28 -11.03 1 4 0 49 350.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N-isopentyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N-isopentyl-3-oxo-…

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) 3.40 10.56 -14.25 1 4 0 49 350.462 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N-isobutyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N-isobutyl-3-oxo-1…

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) 2.87 8.75 -11.01 1 4 0 49 336.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N-isobutyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N-isobutyl-3-oxo-1…

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) 2.87 10.03 -14.05 1 4 0 49 336.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-2-benzyl-N-methyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1S)-2-benzyl-N-methyl-3-oxo-N-p…

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) 2.87 9.98 -11.55 0 4 0 41 336.435 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-benzyl-N-methyl-3-oxo-N-propyl-1,4-dihydroisoquinoline-1-carboxamide (1R)-2-benzyl-N-methyl-3-oxo-N-p…

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) 2.87 10.88 -15.95 0 4 0 41 336.435 5 ↓

Parameters Provided:

ring.id = 382290
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 = 382290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=382290&filter.purchasability=annotated

Embed Link to Results