|
Analogs
-
13524645
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 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)
|
1.56 |
9.62 |
-54.16 |
0 |
4 |
-1 |
58 |
227.243 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.56 |
10.13 |
-73.47 |
1 |
4 |
0 |
59 |
228.251 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
500 |
0.46 |
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)
|
1.52 |
7.97 |
-15.11 |
1 |
4 |
0 |
47 |
275.377 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.52 |
8.45 |
-44.76 |
2 |
4 |
1 |
48 |
276.385 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
800 |
0.41 |
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)
|
3.04 |
10.28 |
-41.51 |
2 |
4 |
1 |
48 |
306.817 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
3.04 |
9.8 |
-15.89 |
1 |
4 |
0 |
47 |
305.809 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
700 |
0.37 |
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)
|
2.75 |
9.5 |
-15.18 |
1 |
4 |
0 |
47 |
325.334 |
8 |
↓
|
Mid
Mid (pH 6-8)
|
2.75 |
9.98 |
-42.82 |
2 |
4 |
1 |
48 |
326.342 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
550 |
0.49 |
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)
|
2.17 |
8.06 |
-12.15 |
1 |
4 |
0 |
47 |
355.179 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.17 |
8.58 |
-40.91 |
2 |
4 |
1 |
48 |
356.187 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.39 |
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)
|
2.03 |
8.24 |
-16.77 |
1 |
4 |
0 |
47 |
277.755 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
2.03 |
8.72 |
-43.16 |
2 |
4 |
1 |
48 |
278.763 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.39 |
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)
|
1.48 |
8.63 |
-36 |
1 |
5 |
1 |
58 |
256.285 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.48 |
8.11 |
-13.54 |
0 |
5 |
0 |
57 |
255.277 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
13 |
0.61 |
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)
|
1.94 |
8.83 |
-80.36 |
1 |
4 |
0 |
59 |
260.318 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 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)
|
1.59 |
8.41 |
-71.23 |
1 |
5 |
0 |
68 |
232.239 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.59 |
7.9 |
-51.26 |
0 |
5 |
-1 |
67 |
231.231 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
27 |
0.41 |
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)
|
4.49 |
11.78 |
-44.59 |
3 |
5 |
1 |
64 |
373.908 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
4.49 |
11.3 |
-18.83 |
2 |
5 |
0 |
63 |
372.9 |
10 |
↓
|
|
|
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)
|
3.32 |
3.26 |
-51.83 |
0 |
5 |
-1 |
74 |
365.331 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1700 |
0.43 |
Binding ≤ 10μM
|
Z50512-5-O |
Cavia Porcellus (cluster #5 Of 7), Other |
Other |
1600 |
0.43 |
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)
|
2.23 |
0.53 |
-12.32 |
0 |
4 |
0 |
47 |
251.289 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4000 |
0.36 |
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)
|
1.96 |
7.95 |
-15.17 |
1 |
4 |
0 |
47 |
297.28 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.96 |
8.47 |
-44.51 |
2 |
4 |
1 |
48 |
298.288 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.37 |
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)
|
2.54 |
9.02 |
-14.61 |
1 |
4 |
0 |
47 |
291.782 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.54 |
9.5 |
-42 |
2 |
4 |
1 |
48 |
292.79 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.46 |
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)
|
2.56 |
7.74 |
-16.75 |
2 |
5 |
0 |
63 |
316.792 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
8.22 |
-48.02 |
3 |
5 |
1 |
64 |
317.8 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.46 |
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)
|
2.56 |
7.74 |
-16.75 |
2 |
5 |
0 |
63 |
316.792 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.56 |
8.22 |
-48 |
3 |
5 |
1 |
64 |
317.8 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1500 |
0.43 |
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)
|
0.86 |
6.68 |
-14.36 |
0 |
6 |
0 |
66 |
255.281 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.86 |
7.16 |
-38.49 |
1 |
6 |
1 |
67 |
256.289 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
340 |
0.45 |
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)
|
1.21 |
6.44 |
-14.7 |
3 |
5 |
0 |
73 |
272.352 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.21 |
6.93 |
-40.69 |
4 |
5 |
1 |
74 |
273.36 |
6 |
↓
|
|
|
Analogs
-
42656614
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
600 |
0.44 |
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)
|
0.65 |
7.37 |
-14.95 |
1 |
6 |
0 |
73 |
270.292 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.11 |
6.24 |
-40.87 |
0 |
6 |
-1 |
76 |
269.284 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
0.65 |
7.85 |
-37.36 |
2 |
6 |
1 |
74 |
271.3 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.46 |
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)
|
1.65 |
7.88 |
-39.21 |
2 |
5 |
1 |
61 |
270.312 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
7.37 |
-12.71 |
1 |
5 |
0 |
60 |
269.304 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.49 |
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)
|
1.82 |
7.67 |
-20.08 |
2 |
5 |
0 |
63 |
282.347 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.82 |
8.15 |
-46.59 |
3 |
5 |
1 |
64 |
283.355 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3000 |
0.45 |
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)
|
1.25 |
6.72 |
-15.95 |
1 |
4 |
0 |
47 |
249.339 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
1.25 |
7.2 |
-41.63 |
2 |
4 |
1 |
48 |
250.347 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
300 |
0.43 |
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)
|
2.90 |
-1.41 |
-13.67 |
1 |
4 |
0 |
46 |
319.817 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
-0.65 |
-1.13 |
-40.94 |
2 |
4 |
1 |
48 |
320.825 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.50 |
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 |
7.78 |
-40.75 |
2 |
4 |
1 |
48 |
394.112 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.65 |
7.27 |
-11.76 |
1 |
4 |
0 |
47 |
393.104 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-2-E |
Thromboxane-A Synthase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.50 |
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)
|
2.97 |
8.96 |
-18.19 |
2 |
5 |
0 |
63 |
330.819 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
2.97 |
9.45 |
-46.31 |
3 |
5 |
1 |
64 |
331.827 |
7 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-3-E |
Thromboxane-A Synthase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1300 |
0.48 |
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)
|
1.20 |
6.77 |
-12.29 |
1 |
4 |
0 |
47 |
249.339 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.20 |
7.29 |
-39.62 |
2 |
4 |
1 |
48 |
250.347 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
600 |
0.51 |
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)
|
1.78 |
7.07 |
-39.12 |
2 |
4 |
1 |
48 |
270.765 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
1.78 |
6.56 |
-11.11 |
1 |
4 |
0 |
47 |
269.757 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
100 |
0.47 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.38 |
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)
|
3.40 |
-3.36 |
-9.83 |
2 |
4 |
0 |
58 |
299.399 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
100 |
0.43 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
330 |
0.39 |
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)
|
3.59 |
5.77 |
-11.7 |
2 |
5 |
0 |
67 |
329.425 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.59 |
6.21 |
-37.87 |
3 |
5 |
1 |
69 |
330.433 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
3.59 |
6.18 |
-37.02 |
3 |
5 |
1 |
69 |
330.433 |
5 |
↓
|
|
|
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)
|
3.52 |
-3.22 |
-9.52 |
2 |
4 |
0 |
58 |
299.399 |
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)
|
3.89 |
-3 |
-9.13 |
2 |
4 |
0 |
58 |
313.426 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LT4R1-1-E |
Leukotriene B4 Receptor 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
100 |
0.45 |
Binding ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
390 |
0.41 |
Binding ≤ 10μM
|
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
230 |
0.42 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
650 |
0.39 |
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)
|
3.89 |
-3.09 |
-10.9 |
2 |
4 |
0 |
58 |
313.426 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
100 |
0.49 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4400 |
0.37 |
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)
|
3.23 |
-3.73 |
-8.97 |
2 |
4 |
0 |
58 |
285.372 |
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)
|
3.76 |
6.65 |
-14.04 |
2 |
4 |
0 |
58 |
321.405 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
3.76 |
7.26 |
-47.68 |
1 |
4 |
-1 |
61 |
320.397 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.76 |
7.08 |
-47.56 |
3 |
4 |
1 |
59 |
322.413 |
3 |
↓
|
|
|
Analogs
-
39127708
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
250 |
0.46 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5300 |
0.37 |
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)
|
3.14 |
4.68 |
-13.72 |
3 |
4 |
0 |
72 |
285.372 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
5.13 |
-46.44 |
4 |
4 |
1 |
73 |
286.38 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.14 |
5.08 |
-37.35 |
4 |
4 |
1 |
73 |
286.38 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
170 |
0.45 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
110 |
0.46 |
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)
|
2.75 |
4.07 |
-13.2 |
3 |
5 |
0 |
81 |
301.371 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.75 |
4.78 |
-49.05 |
2 |
5 |
-1 |
84 |
300.363 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.75 |
4.51 |
-37.88 |
4 |
5 |
1 |
83 |
302.379 |
3 |
↓
|
|
|
|
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LOX5-2-E |
Arachidonate 5-lipoxygenase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
150 |
0.43 |
Functional ≤ 10μM
|
THAS-1-E |
Thromboxane-A Synthase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
180 |
0.43 |
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)
|
3.21 |
4.7 |
-13.08 |
3 |
5 |
0 |
81 |
315.398 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.21 |
5.48 |
-49.31 |
2 |
5 |
-1 |
84 |
314.39 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.21 |
5.14 |
-37.6 |
4 |
5 |
1 |
83 |
316.406 |
4 |
↓
|
|