UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(Z)-[2-keto-1-[2-keto-2-(p-toluidino)ethyl]indolin-3-ylidene]amino]carbamoyl]-4-nitro-phenolate 2-[[(Z)-[2-keto-1-[2-keto-2-(p-t…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 2400 0.22 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) 4.08 10.01 -58.93 2 11 -1 161 472.437 6 ↓

Analogs

541750
541750

Draw Identity 99% 90% 80% 70%

Popular Name: 2-phenyl-1,4-naphthoquinone 2-phenyl-1,4-naphthoquinone

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 9330 0.39 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) 3.39 1.81 -7.15 0 2 0 34 234.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(4-hydroxyphenyl)naphthalene-1,4-dione 2-(4-hydroxyphenyl)naphthalene-1…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 8220 0.37 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) 2.91 5.89 -8.62 1 3 0 54 250.253 1 ↓
Hi High (pH 8-9.5) 2.91 6.67 -48.32 0 3 -1 57 249.245 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Merck-3 Merck-3

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 15 0.27 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 29 0.26 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.23 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 240 0.23 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 448 0.22 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 7620 0.17 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 29 0.26 Functional ≤ 10μM
Z80331-1-O N2a (Neuroblastoma Cells) (cluster #1 Of 1), Other Other 360 0.22 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) 2.98 7.65 -60.87 5 9 1 132 579.743 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-2-amino-1-benzyl-3-fluoro-propyl]-2-[isopropylsulfonyl(methyl)amino]-6-[[(1S,2S)-2-methyl N-[(1S,2R)-2-amino-1-benzyl-3-fl…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 49 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) 3.03 9.11 -66.57 5 8 1 119 506.668 12 ↓
Hi High (pH 8-9.5) 3.03 8.87 -18.14 4 8 0 117 505.66 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,5-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]-1,4-benzoquinone 2,5-bis[6-[ethyl-[(2-methoxyphen…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-10-E Acetylcholinesterase (cluster #10 Of 12), Eukaryotic Eukaryotes 5930 0.16 Binding ≤ 10μM
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 108 0.21 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 1440 0.18 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) 6.40 11.07 -40.78 2 8 1 89 633.898 22 ↓
Mid Mid (pH 6-8) 6.86 14.06 -11.18 2 8 0 83 632.89 24 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-2-[(2R,4R)-4-phenoxypyrrolidin-2-yl]ethyl]-3-[(2 N-[(1S,2R)-1-[(3,5-difluoropheny…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 21 0.24 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 20 0.24 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) 3.82 10.11 -73.73 4 8 1 105 608.706 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one (R)-5-(2-cyclohexylethyl)-5-(cyc…

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

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 605 0.38 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 740 0.37 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) 4.66 11.83 -36.3 3 4 1 60 320.501 5 ↓
Mid Mid (pH 6-8) 4.79 11.88 -37.57 3 4 1 58 320.501 5 ↓
Mid Mid (pH 6-8) 4.79 11.93 -5.49 2 4 0 56 319.493 5 ↓

Parameters Provided:

target.name = BACE1-1-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 'BACE1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=BACE1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results