UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: ?-Secretase Inhibitor BZ ?-Secretase Inhibitor BZ

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 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) 2.66 8.49 -17.36 2 7 0 91 490.51 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ?-Secretase Inhibitor BZ ?-Secretase Inhibitor BZ

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.26 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) 2.66 8.48 -17.36 2 7 0 91 490.51 6 ↓

Analogs

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Popular Name: L-685,458 L-685,458

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.19 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.19 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) 7.46 10.74 -21.78 6 10 0 160 672.867 19 ↓

Analogs

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Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1A-1-E Gamma-secretase Subunit APH-1A (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
NICA-1-E Nicastrin (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
PSN1-1-E Presenilin 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
PSN2-1-E Presenilin 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.19 Binding ≤ 10μM
APH1A-1-E Gamma-secretase Subunit APH-1A (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.20 Functional ≤ 10μM
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.20 Functional ≤ 10μM
NICA-1-E Nicastrin (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.20 Functional ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.20 Functional ≤ 10μM
PSN1-1-E Presenilin-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.20 Functional ≤ 10μM
PSN2-1-E Presenilin-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 220 0.20 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) 7.43 11.06 -14.82 4 11 0 146 640.822 18 ↓

Analogs

27108312
27108312

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Popular Name: (S)-2-(2-(3,5-Difluorophenyl)acetamido)-N-((S)-5-methyl-6-oxo-6,7-dihydro-5H-dibenzo[b,d]azepin-7-yl)propanamide (S)-2-(2-(3,5-Difluorophenyl)ace…

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And 12 More

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 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) 3.48 9.91 -17.73 2 6 0 79 463.484 5 ↓

Analogs

22056928
22056928

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Popular Name: ?-Secretase Inhibitor DBZ ?-Secretase Inhibitor DBZ

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
APH1B-1-E Gamma-secretase Subunit APH-1B (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 Binding ≤ 10μM
PEN2-1-E Gamma-secretase Subunit PEN-2 (cluster #1 Of 1), Eukaryotic Eukaryotes 76 0.29 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) 3.48 9.91 -17.92 2 6 0 79 463.484 5 ↓

Parameters Provided:

target.name = PEN2-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'PEN2-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

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//zinc12.docking.org/results/combination?target.name=PEN2-1-E&target.type=B10&filter.purchasability=purchasable

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