|
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)
|
2.71 |
6.91 |
-8.62 |
1 |
5 |
0 |
45 |
334.423 |
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)
|
3.96 |
10.63 |
-12.49 |
0 |
7 |
0 |
70 |
411.893 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
333 |
0.31 |
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)
|
4.07 |
10.67 |
-9.37 |
0 |
4 |
0 |
24 |
400.448 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
4.07 |
12.88 |
-49.91 |
1 |
4 |
1 |
26 |
401.456 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
126 |
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)
|
3.26 |
8.94 |
-9.43 |
0 |
5 |
0 |
34 |
362.477 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.26 |
11.17 |
-48.13 |
1 |
5 |
1 |
35 |
363.485 |
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)
|
3.26 |
9.12 |
-9.74 |
0 |
5 |
0 |
34 |
362.477 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.26 |
11.36 |
-48.4 |
1 |
5 |
1 |
35 |
363.485 |
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)
|
3.37 |
9.95 |
-9.34 |
0 |
4 |
0 |
24 |
350.441 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.37 |
12.2 |
-49.86 |
1 |
4 |
1 |
26 |
351.449 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
65 |
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)
|
3.40 |
9.08 |
-8.89 |
0 |
5 |
0 |
34 |
380.467 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.40 |
11.33 |
-47.52 |
1 |
5 |
1 |
35 |
381.475 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.28 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO_HUMAN |
Q99835
|
Smoothened Homolog, Human |
1690 |
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)
|
3.64 |
9.33 |
-9.28 |
0 |
5 |
0 |
34 |
394.494 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.64 |
11.54 |
-49.7 |
1 |
5 |
1 |
35 |
395.502 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1870 |
0.29 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO_HUMAN |
Q99835
|
Smoothened Homolog, Human |
1870 |
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)
|
3.43 |
9.78 |
-9.22 |
0 |
5 |
0 |
34 |
376.504 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.43 |
11.99 |
-40.97 |
1 |
5 |
1 |
35 |
377.512 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
SMO-1-E |
Smoothened Homolog (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
823 |
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)
|
3.62 |
9.34 |
-9.33 |
0 |
5 |
0 |
34 |
394.494 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.62 |
11.55 |
-48.47 |
1 |
5 |
1 |
35 |
395.502 |
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)
|
3.42 |
10 |
-8.61 |
0 |
4 |
0 |
24 |
346.478 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.42 |
12.2 |
-45.62 |
1 |
4 |
1 |
26 |
347.486 |
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)
|
3.48 |
9.26 |
-10.33 |
0 |
5 |
0 |
34 |
376.504 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
3.48 |
11.47 |
-48.16 |
1 |
5 |
1 |
35 |
377.512 |
5 |
↓
|
|