UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35868010
35868010

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[benzyl(ethyl)BLAHyl]piperazin-1-yl]-N,N-dimethyl-propan-1-amine 3-[4-[benzyl(ethyl)BLAHyl]pipera…

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) 4.17 14.52 -118.23 2 6 2 41 480.726 8 ↓
Mid Mid (pH 6-8) 4.17 12.3 -42.06 1 6 1 40 479.718 8 ↓
Mid Mid (pH 6-8) 4.17 12.04 -48.12 1 6 1 40 479.718 8 ↓

Analogs

35868010
35868010

Draw Identity 99% 90% 80% 70%

Popular Name: benzyl-ethyl-(4-isopropylpiperazin-1-yl)BLAH benzyl-ethyl-(4-isopropylpiperaz…

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) 4.54 12.96 -43.08 1 5 1 37 436.649 5 ↓
Mid Mid (pH 6-8) 4.54 10.81 -6.21 0 5 0 35 435.641 5 ↓

Parameters Provided:

ring.id = 40847
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 = 40847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40847&filter.purchasability=annotated

Embed Link to Results