UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [1-(7H-purin-6-yl)-4-piperidyl]methanol [1-(7H-purin-6-yl)-4-piperidyl]m…

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) 1.00 3.78 -13.64 2 6 0 78 233.275 2 ↓
Lo Low (pH 4.5-6) 1.00 4.26 -32.69 3 6 1 79 234.283 2 ↓

Analogs

39265086
39265086

Draw Identity 99% 90% 80% 70%

Popular Name: N-[[1-(7H-purin-6-yl)-4-piperidyl]methyl]acetamide N-[[1-(7H-purin-6-yl)-4-piperidy…

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) 0.77 5.54 -20.78 2 7 0 87 274.328 3 ↓
Lo Low (pH 4.5-6) 0.77 6.02 -40.21 3 7 1 88 275.336 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3R)-3-propoxy-1-piperidyl]-7H-purine 6-[(3R)-3-propoxy-1-piperidyl]-7…

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) 2.11 7.22 -12.23 1 6 0 67 261.329 4 ↓
Lo Low (pH 4.5-6) 2.11 7.71 -31.9 2 6 1 68 262.337 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[(3S)-3-propoxy-1-piperidyl]-7H-purine 6-[(3S)-3-propoxy-1-piperidyl]-7…

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) 2.11 7.22 -12.2 1 6 0 67 261.329 4 ↓
Lo Low (pH 4.5-6) 2.11 7.71 -31.94 2 6 1 68 262.337 4 ↓

Analogs

48561001
48561001
48963020
48963020
50933868
50933868
50933869
50933869
50933870
50933870

Draw Identity 99% 90% 80% 70%

Popular Name: 2,2,2-trifluoro-N-[1-[(5R)-5H-purin-6-yl]-4-piperidyl]acetamide 2,2,2-trifluoro-N-[1-[(5R)-5H-pu…

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 5.21 -15.2 2 7 0 87 314.271 3 ↓
Lo Low (pH 4.5-6) 1.28 5.7 -37.06 3 7 1 88 315.279 3 ↓

Parameters Provided:

ring.id = 509809
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 = 509809 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=509809&filter.purchasability=annotated

Embed Link to Results