UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1H-indazol-5-yl)-N-phenethyl-thiazol-2-amine 4-(1H-indazol-5-yl)-N-phenethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKB-1-E Serine/threonine-protein Kinase Aurora-B (cluster #1 Of 2), Eukaryotic Eukaryotes 810 0.37 Binding ≤ 10μM
ROCK2-1-E Rho-associated Protein Kinase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 364 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 364 0.39 Binding ≤ 1μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 810 0.37 Binding ≤ 1μM
ROCK2_HUMAN O75116 Rho-associated Protein Kinase 2, Human 364 0.39 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 810 0.37 Binding ≤ 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) 3.99 8.79 -9.34 2 4 0 54 320.421 5 ↓
Lo Low (pH 4.5-6) 3.99 9.12 -35.16 3 4 1 55 321.429 5 ↓

Parameters Provided:

ring.id = 469251
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 = 469251 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=469251&filter.purchasability=annotated

Embed Link to Results