|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
55 |
0.29 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
55 |
0.29 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
55 |
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)
|
2.77 |
11.76 |
-45.56 |
3 |
8 |
1 |
80 |
474.633 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.77 |
9.39 |
-13.59 |
2 |
8 |
0 |
78 |
473.625 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1371 |
0.26 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1371 |
0.26 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1371 |
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)
|
3.12 |
11.85 |
-14.42 |
2 |
7 |
0 |
83 |
417.513 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.12 |
12.82 |
-49.08 |
1 |
7 |
-1 |
86 |
416.505 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.37 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.37 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
14 |
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)
|
1.68 |
8 |
-16.38 |
3 |
8 |
0 |
98 |
404.474 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.43 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.43 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
5 |
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)
|
2.35 |
8.39 |
-14.93 |
3 |
6 |
0 |
86 |
379.386 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.40 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.40 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6 |
0.40 |
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)
|
1.84 |
10.29 |
-54.48 |
4 |
7 |
1 |
90 |
395.531 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.84 |
7.92 |
-11.86 |
3 |
7 |
0 |
89 |
394.523 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
52 |
0.36 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
52 |
0.36 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
52 |
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)
|
2.22 |
10.75 |
-17.73 |
3 |
7 |
0 |
99 |
374.448 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
31 |
0.31 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
31 |
0.31 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
31 |
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)
|
3.05 |
12.64 |
-49.06 |
3 |
8 |
1 |
80 |
460.606 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
3.05 |
10.28 |
-14.13 |
2 |
8 |
0 |
78 |
459.598 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CCNA1-1-E |
Cyclin A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
137 |
0.29 |
Binding ≤ 10μM
|
CCNA2-1-E |
Cyclin A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
137 |
0.29 |
Binding ≤ 10μM
|
CDK2-1-E |
Cyclin-dependent Kinase 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
137 |
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)
|
3.03 |
10.39 |
-14.89 |
2 |
8 |
0 |
84 |
446.555 |
4 |
↓
|
|