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40955472
40955472

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Popular Name: (2R)-1-[(2R)-2-amino-6-isoindolin-2-yl-6-oxo-hexanoyl]pyrrolidine-2-carbonitrile (2R)-1-[(2R)-2-amino-6-isoindoli…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DPP2-2-E Dipeptidyl Peptidase II (cluster #2 Of 2), Eukaryotic Eukaryotes 2600 0.31 Binding ≤ 10μM
DPP4-2-E Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic Eukaryotes 10 0.45 Binding ≤ 10μM
DPP8-1-E Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 360 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 10 0.45 Binding ≤ 1μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 360 0.36 Binding ≤ 1μM
DPP2_HUMAN Q9UHL4 Dipeptidyl Peptidase II, Human 2600 0.31 Binding ≤ 10μM
DPP4_HUMAN P27487 Dipeptidyl Peptidase IV, Human 10 0.45 Binding ≤ 10μM
DPP8_HUMAN Q6V1X1 Dipeptidyl Peptidase VIII, Human 360 0.36 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) 0.08 6.5 -55.41 3 6 1 92 341.435 5 ↓
Mid Mid (pH 6-8) 0.08 6.18 -18.57 2 6 0 90 340.427 5 ↓

Parameters Provided:

ring.id = 168868
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 = 168868 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168868&filter.purchasability=annotated

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