UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[4-(3-thienylmethyl)piperazine-1-carbonyl]piperidine-1-carboxamide 4-[4-(3-thienylmethyl)piperazine…

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) 0.62 3.1 -15.36 2 6 0 70 336.461 3 ↓
Mid Mid (pH 6-8) 0.62 5.32 -56.52 3 6 1 71 337.469 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4-methyl-4-piperidyl)-[4-(3-thienylmethyl)piperazin-1-yl]methanone (4-methyl-4-piperidyl)-[4-(3-thi…

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) 0.99 4.57 -43.39 2 4 1 40 308.471 3 ↓
Lo Low (pH 4.5-6) 0.99 6.82 -103.76 3 4 2 41 309.479 3 ↓

Analogs

37801987
37801987
37802031
37802031
37802032
37802032

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-[4-(3-thienylmethyl)piperazine-1-carbonyl]-1-piperidyl]ethanone 1-[4-[4-(3-thienylmethyl)piperaz…

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) 0.71 5.89 -17.4 0 5 0 44 335.473 3 ↓
Mid Mid (pH 6-8) 0.71 8.13 -61.62 1 5 1 45 336.481 3 ↓

Parameters Provided:

ring.id = 227699
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 = 227699 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=227699&filter.purchasability=annotated

Embed Link to Results