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Popular Name: (E)-N-(2-aminophenyl)-3-[6-(4-pyridylmethylamino)-3-pyridyl]prop-2-enamide (E)-N-(2-aminophenyl)-3-[6-(4-py…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HDAC1-2-E Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic Eukaryotes 4000 0.29 Binding ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 7000 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HDAC1_HUMAN Q13547 Histone Deacetylase 1, Human 4000 0.29 Binding ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 7000 0.28 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) 1.80 5.78 -13.57 4 6 0 93 345.406 6 ↓
Lo Low (pH 4.5-6) 1.80 6.27 -46.36 5 6 1 94 346.414 6 ↓
Lo Low (pH 4.5-6) 1.80 6.73 -97.98 6 6 2 95 347.422 6 ↓

Parameters Provided:

ring.id = 93523
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 = 93523 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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