UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(3-cyanophenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-propyl]ac N-[(1S,2R)-3-[[1-(3-cyanophenyl)…

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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 6200 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 6200 0.23 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) 3.95 9.36 -52.73 4 5 1 90 442.53 8 ↓
Hi High (pH 8-9.5) 3.95 8.58 -11.39 3 5 0 85 441.522 8 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[1-[3-(2-hydroxy-1,1-dimethyl-ethyl)phenyl]cy N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 260 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 260 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 260 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) 4.71 8.08 -43.95 5 5 1 86 489.627 10 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[1-[3-[(E)-1-methylprop-1-enyl]phenyl]cyclohe N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 380 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 380 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 380 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) 5.17 11.63 -41.54 4 4 1 66 471.612 9 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[3-(dimethylamino)phenyl]cyclohexyl]amino]-2-hydroxy N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 410 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 410 0.27 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 410 0.27 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) 4.29 9.37 -40.62 4 5 1 69 460.589 9 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[3-(1,1-dimethylpropyl)phenyl]cyclohexyl]amino]-2-hy N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 130 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 130 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 130 0.28 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) 6.22 11.75 -41.2 4 4 1 66 487.655 10 ↓

Analogs

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Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[[1-(3-isobutylphenyl)cyclohexyl]amino]propyl] N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 810 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 810 0.25 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 810 0.25 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) 5.49 11.66 -41.34 4 4 1 66 473.628 10 ↓

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(3-amino-5-tert-butyl-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hyd N-[(1S,2R)-3-[[1-(3-amino-5-tert…

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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 318 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 105 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 318 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 105 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 318 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 105 0.28 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) 4.93 9.15 -40.46 6 5 1 92 488.643 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-3-[[1-(3-tert-butyl-5-hydroxy-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-h N-[(1S,2R)-3-[[1-(3-tert-butyl-5…

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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 170 0.27 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 170 0.27 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 90 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 170 0.27 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 90 0.28 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) 5.37 8.43 -43.94 5 5 1 86 489.627 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-3-[[1-[3-tert-butyl-5-(methanesulfonamido)phenyl]cyclohexyl]amino]-1-[(3,5-difluorophenyl N-[(1S,2R)-3-[[1-[3-tert-butyl-5…

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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 93 0.25 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 12 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 93 0.25 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 12 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 93 0.25 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 12 0.28 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) 5.08 8.05 -49.28 4 7 0 114 565.727 11 ↓
Lo Low (pH 4.5-6) 5.08 8.05 -58.2 5 7 1 112 566.735 11 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[3-(2,2-dimethylpropyl)phenyl]cyclohexyl]amino]-2-hy N-[(1S,2R)-1-[(3,5-difluoropheny…

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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 2100 0.23 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 125 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CATD_HUMAN P07339 Cathepsin D, Human 125 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 2100 0.23 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 125 0.28 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) 6.07 12 -41.21 4 4 1 66 487.655 10 ↓

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(3-tert-butyl-5-fluoro-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hy N-[(1S,2R)-3-[[1-(3-tert-butyl-5…

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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 46 0.29 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 24 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 46 0.29 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 24 0.30 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 46 0.29 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 24 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) 6.01 11.35 -42.57 4 4 1 66 491.618 9 ↓
Hi High (pH 8-9.5) 6.01 10.55 -8.34 3 4 0 61 490.61 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-3-[[1-(3-acetyl-5-tert-butyl-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hy N-[(1S,2R)-3-[[1-(3-acetyl-5-ter…

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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 160 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 45 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 160 0.26 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 45 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 160 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 45 0.28 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) 5.75 11.34 -45.36 4 5 1 83 515.665 10 ↓
Hi High (pH 8-9.5) 5.75 10.88 -11.85 3 5 0 78 514.657 10 ↓

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(4-bromo-3-tert-butyl-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hyd N-[(1S,2R)-3-[[1-(4-bromo-3-tert…

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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 6900 0.21 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1500 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 6900 0.21 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1500 0.23 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) 6.66 11.58 -45.34 4 4 1 66 552.524 9 ↓
Hi High (pH 8-9.5) 6.66 10.77 -8.25 3 4 0 61 551.516 9 ↓

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(3-tert-butyl-5-methyl-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hy N-[(1S,2R)-3-[[1-(3-tert-butyl-5…

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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 180 0.27 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 67 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 180 0.27 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 67 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 180 0.27 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 67 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) 6.30 11.95 -41.14 4 4 1 66 487.655 9 ↓

Analogs

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Popular Name: N-[(1S,2R)-3-[[1-(3-tert-butyl-5-methoxy-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-h N-[(1S,2R)-3-[[1-(3-tert-butyl-5…

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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 77 0.28 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 77 0.28 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 47 0.28 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 77 0.28 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 47 0.28 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) 5.91 10.59 -39.89 4 5 1 75 503.654 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-3-[[1-(3-bromo-5-tert-butyl-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hyd N-[(1S,2R)-3-[[1-(3-bromo-5-tert…

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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 174 0.27 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 174 0.27 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 42 0.30 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 174 0.27 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 42 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) 6.66 11.89 -41.57 4 4 1 66 552.524 9 ↓
Hi High (pH 8-9.5) 6.66 11.1 -7.68 3 4 0 61 551.516 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S,2R)-3-[[1-(3-tert-butyl-5-iodo-phenyl)cyclohexyl]amino]-1-[(3,5-difluorophenyl)methyl]-2-hydr N-[(1S,2R)-3-[[1-(3-tert-butyl-5…

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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 223 0.27 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 223 0.27 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 55 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 223 0.27 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 55 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) 6.93 12.36 -41.25 4 4 1 66 599.524 9 ↓

Parameters Provided:

ring.id = 188180
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 = 188180 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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