|
Analogs
-
31847484
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.33 |
-2.9 |
-38.86 |
3 |
5 |
0 |
86 |
358.397 |
5 |
↓
|
|
|
Analogs
-
31847484
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.33 |
-2.91 |
-39.17 |
3 |
5 |
0 |
86 |
358.397 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
8.06 |
14.91 |
-31.64 |
3 |
7 |
1 |
77 |
576.504 |
11 |
↓
|
Hi
High (pH 8-9.5)
|
8.06 |
14.51 |
-13.38 |
2 |
7 |
0 |
76 |
575.496 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
9.48 |
20.37 |
-57.42 |
4 |
4 |
2 |
52 |
554.697 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
9.48 |
19.97 |
-32.41 |
3 |
4 |
1 |
51 |
553.689 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
1.54 |
8.56 |
-26.27 |
2 |
3 |
1 |
36 |
301.369 |
2 |
↓
|
|
|
Analogs
-
3877669
-
Draw
Identity
99%
90%
80%
70%
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)
|
2.08 |
10.71 |
-25.55 |
1 |
3 |
1 |
25 |
315.396 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
0.48 |
2 |
-22.77 |
0 |
1 |
1 |
4 |
208.284 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.14 |
10.77 |
-16.07 |
2 |
6 |
0 |
72 |
447.42 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
5.14 |
11.15 |
-35.33 |
3 |
6 |
1 |
73 |
448.428 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.62 |
11.48 |
-61.4 |
2 |
4 |
0 |
66 |
328.371 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
5.62 |
11.08 |
-51.06 |
1 |
4 |
-1 |
65 |
327.363 |
3 |
↓
|
|
|
Analogs
-
26498551
-
Draw
Identity
99%
90%
80%
70%
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)
|
4.37 |
14.02 |
-91.54 |
4 |
7 |
2 |
80 |
517.718 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.37 |
14.4 |
-143.14 |
5 |
7 |
3 |
81 |
518.726 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
11.35 |
-10.41 |
0 |
4 |
0 |
48 |
377.827 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.15 |
11.73 |
-32.67 |
1 |
4 |
1 |
50 |
378.835 |
5 |
↓
|
|
|
Analogs
-
3953393
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
9000 |
0.16 |
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)
|
7.84 |
10.52 |
-57.03 |
8 |
8 |
2 |
123 |
576.745 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
1000 |
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)
|
7.34 |
9.7 |
-58.1 |
8 |
8 |
2 |
123 |
562.718 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
3000 |
0.18 |
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)
|
9.00 |
13.64 |
-16.12 |
2 |
6 |
0 |
68 |
599.562 |
11 |
↓
|
Mid
Mid (pH 6-8)
|
9.00 |
14.03 |
-36.27 |
3 |
6 |
1 |
70 |
600.57 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
9.00 |
14.41 |
-63.4 |
4 |
6 |
2 |
71 |
601.578 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
6000 |
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)
|
5.09 |
8.13 |
-7.7 |
0 |
2 |
0 |
22 |
336.616 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
5.09 |
8.51 |
-29.02 |
1 |
2 |
1 |
23 |
337.624 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
5000 |
0.19 |
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)
|
6.32 |
8.15 |
-60.36 |
8 |
8 |
2 |
123 |
534.664 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
4000 |
0.40 |
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)
|
3.90 |
6.15 |
-27.35 |
3 |
3 |
1 |
49 |
318.194 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
10000 |
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)
|
4.83 |
7.41 |
-7.45 |
0 |
2 |
0 |
22 |
257.72 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
4.83 |
7.79 |
-26.52 |
1 |
2 |
1 |
23 |
258.728 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
10000 |
0.18 |
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)
|
8.54 |
12.07 |
-16.77 |
2 |
6 |
0 |
68 |
571.508 |
9 |
↓
|
Mid
Mid (pH 6-8)
|
8.54 |
12.46 |
-37.26 |
3 |
6 |
1 |
70 |
572.516 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
8.54 |
12.85 |
-65.84 |
4 |
6 |
2 |
71 |
573.524 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.83 |
11.87 |
-9.19 |
0 |
4 |
0 |
48 |
412.272 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
6.83 |
12.25 |
-32.52 |
1 |
4 |
1 |
50 |
413.28 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
3000 |
0.32 |
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)
|
5.35 |
9.91 |
-9.6 |
0 |
4 |
0 |
48 |
343.81 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.35 |
10.29 |
-31.77 |
1 |
4 |
1 |
50 |
344.818 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
3000 |
0.28 |
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)
|
5.63 |
9.89 |
-30.89 |
3 |
5 |
1 |
76 |
393.85 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.21 |
10.67 |
-10.68 |
0 |
5 |
0 |
58 |
407.853 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
6.21 |
11.05 |
-33.19 |
1 |
5 |
1 |
59 |
408.861 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
1000 |
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)
|
2.99 |
6.18 |
-30.4 |
3 |
6 |
1 |
85 |
313.333 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50417-3-O |
Leishmania Infantum (cluster #3 Of 4), Other |
Other |
3000 |
0.34 |
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)
|
4.19 |
8.15 |
-9.87 |
0 |
5 |
0 |
58 |
331.755 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.19 |
8.53 |
-32.07 |
1 |
5 |
1 |
59 |
332.763 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.96 |
9.37 |
-30.87 |
3 |
5 |
1 |
76 |
359.405 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.17 |
12.15 |
-44.79 |
0 |
5 |
-1 |
82 |
397.435 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
6.17 |
11.33 |
-21.92 |
1 |
5 |
0 |
79 |
398.443 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TERT-1-E |
Telomerase Reverse Transcriptase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5200 |
0.23 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TERT_HUMAN |
O14746
|
Telomerase Reverse Transcriptase, Human |
5200 |
0.23 |
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)
|
3.07 |
10.23 |
-88.13 |
4 |
7 |
2 |
80 |
433.556 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.57 |
12.28 |
-71.72 |
4 |
5 |
2 |
60 |
412.537 |
6 |
↓
|
|
|
|
|
Analogs
-
41055539
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.73 |
8.83 |
-24.52 |
2 |
4 |
1 |
45 |
331.395 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
5.73 |
8.44 |
-10.41 |
1 |
4 |
0 |
43 |
330.387 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.85 |
8.12 |
-25.44 |
3 |
3 |
1 |
46 |
301.369 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
5.85 |
7.72 |
-8.57 |
2 |
3 |
0 |
45 |
300.361 |
2 |
↓
|
|
|
Analogs
-
39963775
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.32 |
8.91 |
-32.05 |
2 |
5 |
1 |
54 |
361.421 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
5.32 |
8.51 |
-11.86 |
1 |
5 |
0 |
53 |
360.413 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.46 |
2.82 |
-8.65 |
0 |
2 |
0 |
22 |
277.245 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
4.46 |
2.87 |
-26.3 |
1 |
2 |
1 |
23 |
278.253 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.41 |
0.61 |
-7.77 |
0 |
2 |
0 |
16 |
330.353 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.41 |
0.66 |
-24.8 |
1 |
2 |
1 |
17 |
331.361 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.90 |
0.33 |
-8.27 |
0 |
2 |
0 |
16 |
316.326 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
4.90 |
0.38 |
-24.82 |
1 |
2 |
1 |
17 |
317.334 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.39 |
0.86 |
-39.06 |
1 |
3 |
1 |
20 |
346.376 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
4.39 |
0.91 |
-72.73 |
2 |
3 |
2 |
21 |
347.384 |
1 |
↓
|
|
|
Analogs
-
4168862
-
-
4269567
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.62 |
3.93 |
-10.24 |
2 |
3 |
0 |
45 |
306.287 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.62 |
4.32 |
-23.73 |
3 |
3 |
1 |
46 |
307.295 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.65 |
0.95 |
-8.31 |
1 |
2 |
0 |
24 |
352.359 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
5.65 |
1 |
-26.16 |
2 |
2 |
1 |
26 |
353.367 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.83 |
0.61 |
-7.24 |
1 |
2 |
0 |
24 |
344.38 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
6.83 |
0.66 |
-24.15 |
2 |
2 |
1 |
26 |
345.388 |
2 |
↓
|
|
|
Analogs
-
4168855
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.60 |
7.96 |
-7.86 |
1 |
2 |
0 |
25 |
304.315 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
5.60 |
8.28 |
-21.92 |
2 |
2 |
1 |
26 |
305.323 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.28 |
-0.67 |
-13.45 |
0 |
7 |
0 |
74 |
403.467 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.28 |
-0.42 |
-32.62 |
1 |
7 |
1 |
75 |
404.475 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
4.28 |
-0.6 |
-34.29 |
1 |
7 |
1 |
75 |
404.475 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
-0.12 |
-11.6 |
1 |
4 |
0 |
43 |
406.485 |
7 |
↓
|
|
|
Analogs
-
4551351
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.40 |
-1.3 |
-26.86 |
3 |
5 |
1 |
72 |
373.432 |
6 |
↓
|
|
|
Analogs
-
4551350
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.40 |
-1.26 |
-26.93 |
3 |
5 |
1 |
72 |
373.432 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
1700 |
0.34 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
640 |
0.36 |
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)
|
2.44 |
5.01 |
-38.62 |
2 |
5 |
1 |
59 |
324.404 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80152-1-O |
HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other |
Other |
470 |
0.37 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
210 |
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)
|
2.44 |
5.01 |
-37.75 |
2 |
5 |
1 |
59 |
324.404 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
5.84 |
-74.56 |
3 |
5 |
2 |
60 |
325.412 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
3.58 |
-84.27 |
3 |
5 |
2 |
60 |
325.412 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.09 |
13.2 |
-19.65 |
0 |
3 |
0 |
43 |
351.405 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
6.09 |
13.58 |
-36.41 |
1 |
3 |
1 |
44 |
352.413 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.32 |
13.03 |
-20.09 |
0 |
3 |
0 |
43 |
371.823 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
6.32 |
13.41 |
-38.93 |
1 |
3 |
1 |
44 |
372.831 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.66 |
12.52 |
-20.78 |
0 |
3 |
0 |
43 |
337.378 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
5.66 |
12.9 |
-37.21 |
1 |
3 |
1 |
44 |
338.386 |
2 |
↓
|
|