UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686819
44686819
44686822
44686822
44686824
44686824
44686827
44686827

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1S,2S)-2-phenylcyclohexyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1S,2S)-2-phenylcyclo…

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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) 4.10 10.63 -31.43 2 2 1 16 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 8.39 -31.81 2 2 1 20 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 10.87 -100.55 3 2 2 21 286.463 3 ↓

Analogs

44686819
44686819
44686822
44686822
44686824
44686824
44686827
44686827

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1S,2R)-2-phenylcyclohexyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1S,2R)-2-phenylcyclo…

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 9.92 -30.5 2 2 1 16 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 7.69 -33.74 2 2 1 20 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 10.2 -102.11 3 2 2 21 286.463 3 ↓

Analogs

44686819
44686819
44686822
44686822
44686824
44686824
44686827
44686827

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1R,2S)-2-phenylcyclohexyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R,2S)-2-phenylcyclo…

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 10.2 -31.28 2 2 1 16 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 8.35 -34.5 2 2 1 20 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 10.84 -102.25 3 2 2 21 286.463 3 ↓

Analogs

44686819
44686819
44686822
44686822
44686824
44686824
44686827
44686827

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,8R)-N-[(1R,2R)-2-phenylcyclohexyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (1R,8R)-N-[(1R,2R)-2-phenylcyclo…

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 11.36 -34.09 2 2 1 16 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 8.73 -32.5 2 2 1 20 285.455 3 ↓
Lo Low (pH 4.5-6) 4.10 11.22 -101.18 3 2 2 21 286.463 3 ↓

Parameters Provided:

ring.id = 564927
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 = 564927 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=564927&filter.purchasability=annotated

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