UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2S)-2-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1R,2S)-2-aminocyclohexyl]-[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) 1.52 7.14 -89.19 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,2R)-2-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1R,2R)-2-aminocyclohexyl]-[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) 1.52 7.19 -92.99 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2S)-2-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1S,2S)-2-aminocyclohexyl]-[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) 1.52 7.28 -89.72 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,2R)-2-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1S,2R)-2-aminocyclohexyl]-[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) 1.52 7.17 -89.55 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3S)-3-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1R,3S)-3-aminocyclohexyl]-[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) 1.28 7.22 -94.32 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3S)-3-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1S,3S)-3-aminocyclohexyl]-[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) 1.28 6.93 -83.07 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R,3R)-3-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1R,3R)-3-aminocyclohexyl]-[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) 1.28 6.93 -84.47 4 4 2 52 295.471 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S,3R)-3-aminocyclohexyl]-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone [(1S,3R)-3-aminocyclohexyl]-[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) 1.28 7.16 -91.93 4 4 2 52 295.471 3 ↓

Analogs

19510541
19510541
36136388
36136388

Draw Identity 99% 90% 80% 70%

Popular Name: (1-aminocyclohexyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (1-aminocyclohexyl)-[4-(pyrrolid…

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) 2.26 7.03 -107.5 4 4 2 52 295.471 3 ↓
Mid Mid (pH 6-8) 2.26 7.1 -40.77 3 4 1 51 294.463 3 ↓

Analogs

59364154
59364154
59364156
59364156
36261896
36261896
36261893
36261893
36261935
36261935

Draw Identity 99% 90% 80% 70%

Popular Name: (4-aminocyclohexyl)-[4-(pyrrolidin-1-ylmethyl)-1-piperidyl]methanone (4-aminocyclohexyl)-[4-(pyrrolid…

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) 1.05 7.11 -95.27 4 4 2 52 295.471 3 ↓

Parameters Provided:

ring.id = 15820
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 = 15820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=15820&filter.purchasability=annotated

Embed Link to Results