UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34541991
34541991

Draw Identity 99% 90% 80% 70%

Popular Name: N,N'-bis(4-quinolylmethyl)butane-1,4-diamine N,N'-bis(4-quinolylmethyl)butane…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80390-3-O PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other Other 8400 0.25 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 9400 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 9400 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 8400 0.25 Functional ≤ 10μM

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) 3.69 10.4 -133.82 4 4 2 59 372.516 9 ↓
Hi High (pH 8-9.5) 3.69 9 -58.23 3 4 1 54 371.508 9 ↓

Parameters Provided:

ring.id = 11729
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 = 11729 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=11729&filter.purchasability=annotated

Embed Link to Results