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Popular Name: 3-[[2-(2-furyl)-4-pyridyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione 3-[[2-(2-furyl)-4-pyridyl]amino]…

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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 8800 0.26 Binding ≤ 10μM
KC1G1-1-E Casein Kinase I Gamma 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4900 0.28 Binding ≤ 10μM
MAPK2-1-E MAP Kinase-activated Protein Kinase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.27 Binding ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 2100 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KC1G1_HUMAN Q9HCP0 Casein Kinase I Gamma 1, Human 4900 0.28 Binding ≤ 10μM
MAPK2_HUMAN P49137 MAP Kinase-activated Protein Kinase 2, Human 5300 0.27 Binding ≤ 10μM
AURKB_HUMAN Q96GD4 Serine/threonine-protein Kinase Aurora-B, Human 8800 0.26 Binding ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 2100 0.29 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) 2.29 7.03 -57.88 2 6 0 86 360.393 5 ↓
Mid Mid (pH 6-8) 2.29 6.61 -11.19 1 6 0 85 359.385 5 ↓
Mid Mid (pH 6-8) 2.29 6.97 -59.17 2 6 0 86 360.393 5 ↓

Parameters Provided:

ring.id = 590950
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 = 590950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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