|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
6100 |
0.25 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6100 |
0.25 |
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)
|
5.91 |
5.23 |
-10.94 |
3 |
5 |
0 |
87 |
470.344 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
5.91 |
5.28 |
-47.46 |
2 |
5 |
-1 |
89 |
469.336 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
600 |
0.32 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 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)
|
5.05 |
3.63 |
-53.27 |
2 |
5 |
-1 |
89 |
396.469 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
5.05 |
3.59 |
-12.38 |
3 |
5 |
0 |
87 |
397.477 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2200 |
0.27 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2200 |
0.27 |
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)
|
5.78 |
5.13 |
-10.95 |
3 |
5 |
0 |
87 |
425.893 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
5.78 |
5.17 |
-47.52 |
2 |
5 |
-1 |
89 |
424.885 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
8800 |
0.24 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8800 |
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)
|
5.26 |
4.68 |
-11.29 |
3 |
5 |
0 |
87 |
409.438 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
5.26 |
4.72 |
-47.03 |
2 |
5 |
-1 |
89 |
408.43 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
28 |
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)
|
4.03 |
2.16 |
-10.37 |
3 |
7 |
0 |
105 |
388.807 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
4.03 |
2.94 |
-41.12 |
2 |
7 |
-1 |
108 |
387.799 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ENPL-1-E |
Heat Shock Protein 90 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
85 |
0.29 |
Binding ≤ 10μM
|
HS90A-1-E |
Heat Shock Protein HSP 90-alpha (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.33 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.33 |
Binding ≤ 10μM
|
TRAP1-1-E |
Heat Shock Protein 75 KDa, Mitochondrial (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
535 |
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)
|
4.19 |
3.42 |
-10.61 |
3 |
8 |
0 |
108 |
465.55 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
3.73 |
8.59 |
-100.96 |
3 |
8 |
0 |
112 |
465.55 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
3.52 |
8.57 |
-101.19 |
3 |
8 |
0 |
112 |
465.55 |
6 |
↓
|
|
|
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)
|
4.08 |
-2.86 |
-11.5 |
2 |
7 |
0 |
88 |
432.303 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
880 |
0.31 |
Binding ≤ 10μM |
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.39 |
Binding ≤ 10μM
|
HSC82-1-F |
Heat Shock Protein HSP 90 (HSC82) (cluster #1 Of 1), Fungal |
Fungi |
140 |
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)
|
3.68 |
1.48 |
-12.6 |
4 |
7 |
0 |
107 |
387.823 |
5 |
↓
|
Ref
Reference (pH 7)
|
3.68 |
1.35 |
-12.68 |
4 |
7 |
0 |
107 |
387.823 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.68 |
2.25 |
-43.73 |
3 |
7 |
-1 |
110 |
386.815 |
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)
|
3.21 |
0.52 |
-19.74 |
3 |
7 |
0 |
91 |
389.839 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
3300 |
0.27 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3300 |
0.27 |
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)
|
5.10 |
4.51 |
-12.75 |
3 |
5 |
0 |
87 |
391.448 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
5.10 |
4.63 |
-53.64 |
2 |
5 |
-1 |
89 |
390.44 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
9000 |
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)
|
2.70 |
2.15 |
-9.78 |
2 |
5 |
0 |
79 |
342.298 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 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)
|
2.12 |
7.19 |
-13.47 |
2 |
7 |
0 |
92 |
318.768 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.12 |
7.45 |
-39.43 |
3 |
7 |
1 |
93 |
319.776 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1560 |
0.35 |
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)
|
5.11 |
9.15 |
-6.77 |
2 |
5 |
0 |
77 |
344.205 |
3 |
↓
|
Ref
Reference (pH 7)
|
5.11 |
7.77 |
-6.42 |
2 |
5 |
0 |
77 |
344.205 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
900 |
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)
|
2.14 |
1.93 |
-11.14 |
6 |
7 |
0 |
141 |
353.407 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
3200 |
0.28 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3200 |
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)
|
3.44 |
8.44 |
-16.21 |
2 |
8 |
0 |
97 |
371.441 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
8.69 |
-42.03 |
3 |
8 |
1 |
99 |
372.449 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.44 |
4.29 |
-37.66 |
3 |
8 |
1 |
99 |
372.449 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.32 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
680 |
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)
|
3.96 |
3.23 |
-48.36 |
3 |
8 |
-1 |
128 |
367.337 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.54 |
6.13 |
-111.98 |
2 |
8 |
-2 |
130 |
366.329 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HS90A-2-E |
Heat Shock Protein HSP 90-alpha (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
6600 |
0.24 |
Binding ≤ 10μM
|
HS90B-2-E |
Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6600 |
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)
|
6.01 |
5.92 |
-12.3 |
3 |
5 |
0 |
87 |
419.502 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
6.01 |
6.08 |
-53.11 |
2 |
5 |
-1 |
89 |
418.494 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 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)
|
4.38 |
8.76 |
-47 |
4 |
8 |
1 |
105 |
513.385 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.30 |
8.94 |
-2.19 |
0 |
0 |
0 |
0 |
194.343 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
4.38 |
9.02 |
-99.68 |
5 |
8 |
2 |
106 |
514.393 |
7 |
↓
|
|