UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxo-ethyl] [2-[ethyl-[(3-fluorophenyl)methy…

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) 2.94 12.25 -22.48 0 7 0 82 443.5 7 ↓

Analogs

14229158
14229158

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[(3-fluorophenyl)methyl-methyl-amino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(3-fluorophenyl)methyl-…

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) 2.93 11.97 -23.17 0 7 0 82 443.5 6 ↓

Analogs

14229154
14229154

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(3-fluorophenyl)methyl-methyl-amino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(3-fluorophenyl)methyl-…

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) 2.93 11.98 -23.26 0 7 0 82 443.5 6 ↓

Analogs

14234935
14234935

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-(benzyl-methyl-amino)-1-methyl-2-oxo-ethyl] [(1R)-2-(benzyl-methyl-amino)-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) 2.79 11.97 -19.87 0 7 0 82 425.51 6 ↓

Analogs

14234931
14234931

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-(benzyl-methyl-amino)-1-methyl-2-oxo-ethyl] [(1S)-2-(benzyl-methyl-amino)-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) 2.79 11.91 -20.74 0 7 0 82 425.51 6 ↓

Analogs

14240438
14240438

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[(4-methoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(4-methoxyphenyl)methyl…

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) 2.60 9.33 -19.7 1 8 0 100 441.509 7 ↓

Analogs

14240435
14240435

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(4-methoxyphenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(4-methoxyphenyl)methyl…

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) 2.60 9.37 -19.65 1 8 0 100 441.509 7 ↓

Analogs

14247462
14247462
14247465
14247465
14247467
14247467

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-methyl-2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] [(1R)-1-methyl-2-oxo-2-[[(1R)-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) 3.10 10.85 -18.61 1 7 0 90 425.51 6 ↓

Analogs

14247465
14247465
14247467
14247467
14247460
14247460

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-methyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] [(1R)-1-methyl-2-oxo-2-[[(1S)-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) 3.10 10.85 -18.93 1 7 0 90 425.51 6 ↓

Analogs

14247467
14247467
14247460
14247460
14247462
14247462

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methyl-2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] [(1S)-1-methyl-2-oxo-2-[[(1R)-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) 3.10 10.91 -19.01 1 7 0 90 425.51 6 ↓

Analogs

14247460
14247460
14247462
14247462
14247465
14247465

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methyl-2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] [(1S)-1-methyl-2-oxo-2-[[(1S)-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) 3.10 10.91 -18.71 1 7 0 90 425.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[(4-chlorophenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(4-chlorophenyl)methyla…

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) 3.22 10.56 -18.6 1 7 0 90 445.928 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(4-chlorophenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(4-chlorophenyl)methyla…

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) 3.22 10.59 -18.65 1 7 0 90 445.928 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1R)-2-[(4-fluorophenyl)methyla…

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) 2.71 10.1 -19.14 1 7 0 90 429.473 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl] [(1S)-2-[(4-fluorophenyl)methyla…

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) 2.71 10.14 -19.23 1 7 0 90 429.473 6 ↓

Parameters Provided:

ring.id = 45463
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 = 45463 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=45463&filter.purchasability=annotated

Embed Link to Results