UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(1R)-2-methyl-1-(trifluoromethyl)propyl]amino]-2H-pyrido[4,3-c][1,6]naphthyridin-1-one 6-[[(1R)-2-methyl-1-(trifluorome…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.43 Binding ≤ 10μM
KCNH2-3-E HERG (cluster #3 Of 5), Eukaryotic Eukaryotes 1400 0.34 Binding ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 2700 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.53 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 1400 0.34 Binding ≤ 10μM
JAK2_HUMAN O60674 Tyrosine-protein Kinase JAK2, Human 1 0.53 Binding ≤ 10μM
Z50594 Z50594 Mus Musculus 2700 0.32 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) 2.85 6.05 -15.82 2 5 0 71 336.317 4 ↓
Mid Mid (pH 6-8) 3.31 4.17 -51.03 1 5 -1 74 335.309 4 ↓

Parameters Provided:

ring.id = 366592
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 = 366592 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=366592&filter.purchasability=annotated

Embed Link to Results