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Analogs

42989102
42989102

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Popular Name: N3-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propyl]-5-[(1S) N3-[(1S,2S)-1-[(3,5-difluorophen…

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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 2 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 12 0.25 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 12 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) 3.96 10.05 -62.66 5 8 1 116 612.738 16 ↓
Hi High (pH 8-9.5) 3.96 8.76 -16.51 4 8 0 111 611.73 16 ↓

Analogs

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Popular Name: N3-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propyl]-5-[(2S) N3-[(1S,2S)-1-[(3,5-difluorophen…

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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 34 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 16 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 16 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) 4.31 10.91 -62.05 5 8 1 116 626.765 17 ↓
Hi High (pH 8-9.5) 4.31 9.49 -17.64 4 8 0 111 625.757 17 ↓

Analogs

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Popular Name: 5-[(1S)-1-aminoethyl]-N3-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[(3-methoxyphenyl)methy 5-[(1S)-1-aminoethyl]-N3-[(1S,2S…

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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 640 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 123 0.22 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 123 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) 2.27 10.65 -113.73 7 8 2 123 612.762 16 ↓
Hi High (pH 8-9.5) 2.27 10.38 -60.63 6 8 1 121 611.754 16 ↓

Parameters Provided:

ring.id = 168915
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 = 168915 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=168915&filter.purchasability=annotated

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