|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
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%
Vendors
Clustered Target Annotations
Code |
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
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
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%
Vendors
Clustered Target Annotations
Code |
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
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
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
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
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 |
↓
|
|
|
Analogs
-
34620327
-
-
42193141
-
-
42193368
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
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)
|
3.34 |
6.57 |
-10.8 |
0 |
2 |
0 |
34 |
302.729 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.51 |
8.19 |
-10.12 |
0 |
3 |
0 |
51 |
384.831 |
3 |
↓
|
|