|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
5500 |
0.17 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7900 |
0.17 |
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)
|
6.35 |
3.08 |
-56.28 |
2 |
0 |
-1 |
135 |
571.565 |
9 |
↓
|
|
|
Analogs
-
40865720
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
6500 |
0.27 |
Binding ≤ 10μM
|
PPARG-1-E |
Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.28 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3900 |
0.28 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3900 |
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)
|
7.61 |
14.48 |
-50.66 |
1 |
5 |
-1 |
78 |
406.959 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.25 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1300 |
0.26 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
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)
|
7.87 |
15.94 |
-51.01 |
1 |
5 |
-1 |
78 |
469.03 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4700 |
0.25 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2300 |
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)
|
4.82 |
8.77 |
-97.82 |
1 |
7 |
-2 |
117 |
487.331 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
3-(9-{3-bromo-4-[(4-chlorobenzyl)oxy]phenyl}-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,5,6,7,8,9-octahydro-10(1H)-acridinyl)propanoic acid
3-(9-{3-bromo-4-[(4-chlorobenzyl…
Find On:
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
9800 |
0.17 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2600 |
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)
|
7.45 |
2.4 |
-47.31 |
2 |
0 |
-1 |
86 |
639.994 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8000 |
0.24 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7700 |
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)
|
6.34 |
-0.55 |
-57.9 |
1 |
5 |
-1 |
82 |
441.598 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8000 |
0.24 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7700 |
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)
|
6.34 |
-0.55 |
-58.1 |
1 |
5 |
-1 |
82 |
441.598 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
850 |
0.26 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3000 |
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)
|
6.96 |
0.65 |
-26.6 |
1 |
5 |
0 |
66 |
499.419 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2900 |
0.23 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
400 |
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)
|
4.35 |
7.44 |
-46.83 |
2 |
7 |
-1 |
108 |
534.319 |
6 |
↓
|
|
|
Analogs
-
2534505
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4600 |
0.34 |
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)
|
4.03 |
1.76 |
-51.61 |
0 |
5 |
-1 |
85 |
314.342 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AL5AP-1-E |
5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
26 |
0.33 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
90 |
0.31 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
1100 |
0.26 |
Binding ≤ 10μM
|
PGES2-1-E |
Prostaglandin E Synthase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1600 |
0.25 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3000 |
0.24 |
Binding ≤ 10μM
|
AL5AP-1-E |
5-lipoxygenase Activating Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
340 |
0.28 |
Functional ≤ 10μM |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
5 |
0.36 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.25 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 1), Other |
Other |
3 |
0.37 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
6310 |
0.23 |
Functional ≤ 10μM
|
Z50587-1-O |
Homo Sapiens (cluster #1 Of 9), Other |
Other |
50 |
0.32 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
200 |
0.29 |
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)
|
8.31 |
17.19 |
-45.93 |
0 |
3 |
-1 |
45 |
471.086 |
8 |
↓
|
|
|
Analogs
-
34041813
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 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)
|
6.15 |
2.09 |
-53.47 |
0 |
3 |
-1 |
45 |
378.879 |
4 |
↓
|
|
|
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)
|
5.88 |
13.07 |
-17.42 |
1 |
4 |
0 |
76 |
378.822 |
1 |
↓
|
|
|
Analogs
-
40861882
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
700 |
0.28 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1600 |
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)
|
8.47 |
16.35 |
-52.2 |
1 |
5 |
-1 |
78 |
455.003 |
11 |
↓
|
|
|
Analogs
-
40861880
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
700 |
0.28 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1600 |
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)
|
8.47 |
16.21 |
-54.26 |
1 |
5 |
-1 |
78 |
455.003 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
2000 |
0.25 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6000 |
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)
|
7.87 |
15.75 |
-52.54 |
1 |
5 |
-1 |
78 |
469.03 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
86 |
0.37 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
600 |
0.32 |
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)
|
6.02 |
10.39 |
-12.1 |
2 |
4 |
0 |
62 |
379.843 |
5 |
↓
|
|
|
Analogs
-
40865722
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-4-E |
Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
6500 |
0.27 |
Binding ≤ 10μM
|
PPARG-1-E |
Peroxisome Proliferator-activated Receptor Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.28 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3900 |
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)
|
7.61 |
14.3 |
-52.69 |
1 |
5 |
-1 |
78 |
406.959 |
10 |
↓
|
|
|
Analogs
-
8872184
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
800 |
0.25 |
Binding ≤ 10μM
|
PTGES-1-E |
Prostaglandin E Synthase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2800 |
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)
|
6.74 |
2.78 |
-63.81 |
0 |
5 |
-1 |
75 |
511.351 |
5 |
↓
|
|