UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N/A N/A

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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 70 0.29 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
NEMO-1-E NF-kappa-B Essential Modulator (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.29 Binding ≤ 10μM
IKKA-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
JAK1-1-E Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
JAK2-1-E Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.23 Functional ≤ 10μM
NEMO-1-E NF-kappa-B Essential Modulator (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.25 Functional ≤ 10μM
Z100081-2-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other Other 300 0.26 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) 4.88 16.15 -47.35 2 6 1 63 484.649 5 ↓

Analogs

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Popular Name: PS 1145 PS 1145

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKA-3-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #3 Of 3), Eukaryotic Eukaryotes 100 0.43 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 250 0.40 Binding ≤ 10μM
PIM1-1-E Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1100 0.36 Binding ≤ 10μM
PIM3-1-E Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic Eukaryotes 880 0.37 Binding ≤ 10μM
IKKA-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.42 Functional ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.42 Functional ≤ 10μM
IKKE-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Epsilon Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.42 Functional ≤ 10μM
NEMO-1-E NF-kappa-B Essential Modulator (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 5000 0.32 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) 2.61 6.16 -45.72 3 5 1 72 323.763 2 ↓
Mid Mid (pH 6-8) 2.61 5.68 -11.11 2 5 0 71 322.755 2 ↓

Parameters Provided:

annotation.name = NEMO_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

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 note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NEMO\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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