UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3R)-3-(dimethylamino)py…

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) 1.06 5.01 -32.25 1 3 1 25 211.329 2 ↓
Hi High (pH 8-9.5) 1.06 2.6 -6.35 0 3 0 24 210.321 2 ↓
Mid Mid (pH 6-8) 1.06 5.03 -32.91 1 3 1 25 211.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3S)-3-(dimethylamino)py…

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) 1.06 5.03 -38.59 1 3 1 25 211.329 2 ↓
Hi High (pH 8-9.5) 1.06 2.62 -5.7 0 3 0 24 210.321 2 ↓
Mid Mid (pH 6-8) 1.06 4.94 -31.83 1 3 1 25 211.329 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3R)-3-(diethylamino)pyr…

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) 1.81 5.85 -27.88 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.81 3.74 -3.09 0 3 0 24 238.375 4 ↓
Mid Mid (pH 6-8) 1.81 6.35 -32.19 1 3 1 25 239.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(3S)-3-(diethylamino)pyrrolidin-1-yl]cyclohexanone (2R)-2-[(3S)-3-(diethylamino)pyr…

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) 1.81 6.05 -36.32 1 3 1 25 239.383 4 ↓
Hi High (pH 8-9.5) 1.81 4.02 -4.95 0 3 0 24 238.375 4 ↓
Mid Mid (pH 6-8) 1.81 6.23 -32.01 1 3 1 25 239.383 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-pyrrolidin-1-ylcyclohexanone (2R)-2-pyrrolidin-1-ylcyclohexanone

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) 1.32 6.3 -30.98 1 2 1 22 168.26 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-pyrrolidin-1-ylcyclohexanone (2S)-2-pyrrolidin-1-ylcyclohexanone

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) 1.32 6.29 -31.16 1 2 1 22 168.26 1 ↓

Parameters Provided:

ring.id = 322484
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 = 322484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=322484&filter.purchasability=annotated

Embed Link to Results