UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

37864580
37864580

Draw Identity 99% 90% 80% 70%

Popular Name: [4-(3-amino-2-pyridyl)piperazin-1-yl]-cyclohexyl-methanone [4-(3-amino-2-pyridyl)piperazin-…

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) 2.08 6.79 -36.49 3 5 1 64 289.403 2 ↓
Mid Mid (pH 6-8) 2.08 6.34 -9.27 2 5 0 62 288.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[4-(cyclohexanecarbonyl)piperazin-1-yl]pyridine-3-carbonitrile 6-[4-(cyclohexanecarbonyl)pipera…

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) 2.40 8.73 -13.4 0 5 0 60 298.39 2 ↓

Analogs

38732355
38732355
38732357
38732357
38732358
38732358
38739629
38739629
38739631
38739631

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-pentyl-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1R,2S)-N-pentyl-2-[4-(2-pyridyl…

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) 3.56 11 -46.89 2 6 1 67 387.548 7 ↓
Mid Mid (pH 6-8) 3.56 10.67 -20.62 1 6 0 66 386.54 7 ↓

Analogs

38732357
38732357
38732358
38732358
38739629
38739629
38739631
38739631
38739633
38739633

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-pentyl-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1S,2S)-N-pentyl-2-[4-(2-pyridyl…

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) 3.56 10.08 -37 2 6 1 67 387.548 7 ↓
Mid Mid (pH 6-8) 3.56 9.75 -14.66 1 6 0 66 386.54 7 ↓

Analogs

38732358
38732358
38739629
38739629
38739631
38739631
38739633
38739633
44942355
44942355

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2R)-N-pentyl-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1R,2R)-N-pentyl-2-[4-(2-pyridyl…

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) 3.56 9.97 -37.85 2 6 1 67 387.548 7 ↓
Mid Mid (pH 6-8) 3.56 9.64 -15.16 1 6 0 66 386.54 7 ↓

Analogs

38739629
38739629
38739631
38739631
38739633
38739633
44942355
44942355
38732353
38732353

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-N-pentyl-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1S,2R)-N-pentyl-2-[4-(2-pyridyl…

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) 3.56 9.88 -36.67 2 6 1 67 387.548 7 ↓
Mid Mid (pH 6-8) 3.56 9.55 -14.69 1 6 0 66 386.54 7 ↓

Analogs

38732452
38732452
38732454
38732454
38732456
38732456
38732506
38732506
38732508
38732508

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1R)-1,3-dimethylbutyl]-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1R,2S)-N-[(1R)-1,3-dimethylbuty…

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) 3.60 11.77 -46.14 2 6 1 67 401.575 6 ↓

Analogs

38732454
38732454
38732456
38732456
38732506
38732506
38732508
38732508
38732509
38732509

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,2S)-N-[(1S)-1,3-dimethylbutyl]-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1R,2S)-N-[(1S)-1,3-dimethylbuty…

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) 3.60 11.74 -46.07 2 6 1 67 401.575 6 ↓

Analogs

38732456
38732456
38732450
38732450
38732452
38732452

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1R)-1,3-dimethylbutyl]-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1S,2S)-N-[(1R)-1,3-dimethylbuty…

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) 3.60 10.89 -36.47 2 6 1 67 401.575 6 ↓

Analogs

38732506
38732506
38732508
38732508
38732509
38732509
38732510
38732510
38739644
38739644

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-N-[(1S)-1,3-dimethylbutyl]-2-[4-(2-pyridyl)piperazine-1-carbonyl]cyclohexanecarboxamide (1S,2S)-N-[(1S)-1,3-dimethylbuty…

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) 3.60 10.83 -36.42 2 6 1 67 401.575 6 ↓

Parameters Provided:

ring.id = 15953
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 = 15953 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15953&filter.purchasability=annotated

Embed Link to Results