UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35892991
35892991
35893014
35893014

Draw Identity 99% 90% 80% 70%

Popular Name: [(1R)-1-methylpropyl]-[4-[2-(1-piperidyl)ethyl]piperazin-1-yl]BLAH [(1R)-1-methylpropyl]-[4-[2-(1-p…

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) 5.52 13.9 -40.39 1 5 1 37 456.724 6 ↓
Lo Low (pH 4.5-6) 5.52 16.12 -128.84 2 5 2 38 457.732 6 ↓

Analogs

35893014
35893014
35892989
35892989

Draw Identity 99% 90% 80% 70%

Popular Name: [(1S)-1-methylpropyl]-[4-[2-(1-piperidyl)ethyl]piperazin-1-yl]BLAH [(1S)-1-methylpropyl]-[4-[2-(1-p…

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) 5.52 13.88 -40.24 1 5 1 37 456.724 6 ↓
Lo Low (pH 4.5-6) 5.52 16.13 -128.62 2 5 2 38 457.732 6 ↓

Analogs

35892989
35892989
35892991
35892991

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl-[4-[2-(1-piperidyl)ethyl]piperazin-1-yl]BLAH isopropyl-[4-[2-(1-piperidyl)eth…

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) 5.18 13.26 -40.51 1 5 1 37 442.697 5 ↓
Lo Low (pH 4.5-6) 5.18 15.48 -128.93 2 5 2 38 443.705 5 ↓

Parameters Provided:

ring.id = 40940
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 = 40940 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40940&filter.purchasability=annotated

Embed Link to Results