UCSF
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Analogs

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Popular Name: N-[(1S)-1-[3-[methyl(methylamino)BLAHyl]phenyl]ethyl]acetamide N-[(1S)-1-[3-[methyl(methylamino…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 230 0.34 Binding ≤ 10μM
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 430 0.33 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 80 0.37 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 170 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 230 0.34 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 6 0.43 Binding ≤ 1μM
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 230 0.34 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 6 0.43 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 80 0.37 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) 2.51 7.14 -19.15 2 7 0 85 380.477 4 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-[methyl(methylamino)BLAHyl]phenyl]ethyl]acetamide N-[(1R)-1-[3-[methyl(methylamino…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 430 0.33 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.42 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.39 Binding ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 170 0.35 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other Other 560 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 430 0.33 Binding ≤ 1μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 9 0.42 Binding ≤ 1μM
IKKA_HUMAN O15111 Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit, Human 430 0.33 Binding ≤ 10μM
IKKB_HUMAN O14920 Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit, Human 9 0.42 Binding ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 170 0.35 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) 2.51 7.14 -19.17 2 7 0 85 380.477 4 ↓

Parameters Provided:

ring.id = 285373
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 = 285373 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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