UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1R,2S)-2-amino-N-methyl-N-(2-ox…

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) 0.06 4.1 -48.67 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1S,2S)-2-amino-N-methyl-N-(2-ox…

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) 0.06 4.2 -37 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1R,2R)-2-amino-N-methyl-N-(2-ox…

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) 0.06 4.2 -45.52 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1S,2R)-2-amino-N-methyl-N-(2-ox…

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) 0.06 4.1 -38.97 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3S)-3-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1R,3S)-3-amino-N-methyl-N-(2-ox…

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) -0.17 4.1 -52.7 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3S)-3-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1S,3S)-3-amino-N-methyl-N-(2-ox…

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) -0.17 3.85 -44.97 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3R)-3-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1R,3R)-3-amino-N-methyl-N-(2-ox…

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) -0.17 3.92 -44.74 3 5 1 68 268.381 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3R)-3-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide (1S,3R)-3-amino-N-methyl-N-(2-ox…

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) -0.17 4.02 -49.73 3 5 1 68 268.381 3 ↓

Analogs

48544085
48544085
48800849
48800849
49085701
49085701
36134719
36134719
37271617
37271617

Draw Identity 99% 90% 80% 70%

Popular Name: 1-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide 1-amino-N-methyl-N-(2-oxo-2-pyrr…

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) 0.80 3.91 -46.52 3 5 1 68 268.381 3 ↓
Mid Mid (pH 6-8) 0.80 3.62 -12.61 2 5 0 67 267.373 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-amino-N-methyl-N-(2-oxo-2-pyrrolidin-1-yl-ethyl)cyclohexanecarboxamide 4-amino-N-methyl-N-(2-oxo-2-pyrr…

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) -0.40 3.89 -51.26 3 5 1 68 268.381 3 ↓

Analogs

35720710
35720710
35720707
35720707
35720703
35720703
35720705
35720705
36198600
36198600

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)carbamoyl]cyclohexanecarboxylic (1S,2R)-2-[methyl-(2-oxo-2-pyrro…

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) 0.82 7.15 -61.62 0 6 -1 81 295.359 4 ↓
Lo Low (pH 4.5-6) 0.82 5.68 -16.51 1 6 0 78 296.367 4 ↓

Analogs

35720710
35720710
35720707
35720707
35720703
35720703
35720705
35720705
36198600
36198600

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)carbamoyl]cyclohexanecarboxylic (1S,2S)-2-[methyl-(2-oxo-2-pyrro…

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) 0.82 8.07 -72.94 0 6 -1 81 295.359 4 ↓
Lo Low (pH 4.5-6) 0.82 6.04 -20.29 1 6 0 78 296.367 4 ↓

Analogs

35720710
35720710
35720707
35720707
35720703
35720703
35720705
35720705
36198600
36198600

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)carbamoyl]cyclohexanecarboxylic (1R,2R)-2-[methyl-(2-oxo-2-pyrro…

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) 0.82 7.34 -65.46 0 6 -1 81 295.359 4 ↓
Lo Low (pH 4.5-6) 0.82 5.85 -16.6 1 6 0 78 296.367 4 ↓

Analogs

35720710
35720710
35720707
35720707
35720703
35720703
35720705
35720705
36198600
36198600

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-2-[methyl-(2-oxo-2-pyrrolidin-1-yl-ethyl)carbamoyl]cyclohexanecarboxylic (1R,2S)-2-[methyl-(2-oxo-2-pyrro…

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) 0.82 7.85 -72.17 0 6 -1 81 295.359 4 ↓
Lo Low (pH 4.5-6) 0.82 5.8 -20.34 1 6 0 78 296.367 4 ↓

Parameters Provided:

ring.id = 396312
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 = 396312 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=396312&filter.purchasability=annotated

Embed Link to Results