UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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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 739 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 5 0.30 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 5 0.30 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) 3.77 9.2 -23.58 3 8 0 104 546.693 9

Analogs

42988922
42988922

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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 79 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 79 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 2109 0.21 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) 2.65 6.45 -24.14 3 8 0 104 552.619 10
Mid Mid (pH 6-8) 2.65 7.86 -74.5 4 8 1 108 553.627 10

Analogs

42988922
42988922

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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 51 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 20 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 20 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) 2.30 6.32 -24.64 3 8 0 104 534.629 10
Mid Mid (pH 6-8) 2.30 7.71 -70.3 4 8 1 108 535.637 10

Analogs

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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 4427 0.18 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 32 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 32 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) 3.29 7.33 -24.03 3 8 0 104 602.626 11

Analogs

42988922
42988922

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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 40 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 245 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 245 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) 2.02 7.53 -72.57 4 8 1 108 517.647 10
Mid Mid (pH 6-8) 2.02 6.13 -23.71 3 8 0 104 516.639 10

Analogs

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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 9 0.31 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.25 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 6790 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 370 0.25 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 14 0.31 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 370 0.25 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 14 0.31 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 6790 0.20 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) 2.44 9.17 -58.12 4 8 1 108 511.668 9

Analogs

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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 26 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 1490 0.23 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 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) 1.89 6.48 -23.65 3 8 0 104 508.644 9
Mid Mid (pH 6-8) 1.89 7.9 -69.42 4 8 1 108 509.652 9

Analogs

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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 64 0.27 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 420 0.24 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1190 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 420 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 10 0.30 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 420 0.24 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 10 0.30 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1190 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) 3.29 8.71 -65.1 4 8 1 108 527.711 10

Analogs

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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 3 0.31 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 75 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3 0.31 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 570 0.22 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 75 0.26 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3 0.31 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 570 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) 2.92 8.54 -76.66 4 8 1 108 567.654 11
Mid Mid (pH 6-8) 2.92 7.14 -24.24 3 8 0 104 566.646 11

Parameters Provided:

ring.id = 168872
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 = 168872 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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