UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

39588641
39588641
39588642
39588642
10640782
10640782
10640784
10640784

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Popular Name: [(1S)-1-methyl-2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [(1S)-1-methyl-2-[(4-morpholinop…

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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) 2.98 6.15 -17.44 2 8 0 97 426.469 8 ↓

Analogs

39588641
39588641
39588642
39588642
10640782
10640782
10640784
10640784

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Popular Name: [(1R)-1-methyl-2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [(1R)-1-methyl-2-[(4-morpholinop…

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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) 2.98 6.13 -17.05 2 8 0 97 426.469 8 ↓

Analogs

21369165
21369165
6550143
6550143

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Popular Name: [2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [2-[(4-morpholinophenyl)amino]-2…

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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) 3.89 8.86 -16.05 1 7 0 77 432.423 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [2-[(4-morpholinophenyl)amino]-2…

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) 3.30 8.31 -17.62 1 8 0 86 440.496 10 ↓

Analogs

39569113
39569113
6621244
6621244

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [2-[(4-morpholinophenyl)amino]-2…

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) 4.10 8.94 -17.04 1 8 0 86 474.941 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(4-morpholinophenyl)amino]-2-oxo-ethyl] [2-[(4-morpholinophenyl)amino]-2…

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) 3.12 8.16 -20.84 1 8 0 101 421.453 9 ↓

Parameters Provided:

ring.id = 95038
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 = 95038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=95038&filter.purchasability=annotated

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