|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1100 |
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)
|
4.79 |
7.97 |
-45.31 |
0 |
4 |
-1 |
54 |
448.924 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
4.33 |
9.09 |
-13.22 |
1 |
4 |
0 |
51 |
449.932 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3700 |
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)
|
3.06 |
-3.96 |
-10.4 |
2 |
4 |
0 |
53 |
295.367 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3700 |
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)
|
3.06 |
-3.96 |
-10.35 |
2 |
4 |
0 |
53 |
295.367 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
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)
|
3.95 |
6.99 |
-9.9 |
2 |
4 |
0 |
53 |
323.421 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1900 |
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)
|
3.95 |
6.99 |
-9.91 |
2 |
4 |
0 |
53 |
323.421 |
2 |
↓
|
|
|
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)
|
2.55 |
6.11 |
-22.99 |
3 |
8 |
0 |
105 |
462.428 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9600 |
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)
|
3.50 |
6.31 |
-10.15 |
2 |
4 |
0 |
53 |
309.394 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9600 |
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)
|
3.50 |
6.32 |
-10.11 |
2 |
4 |
0 |
53 |
309.394 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
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)
|
3.48 |
-3.64 |
-10.15 |
2 |
4 |
0 |
53 |
309.394 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
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)
|
3.48 |
-3.64 |
-10.12 |
2 |
4 |
0 |
53 |
309.394 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
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)
|
3.74 |
9.21 |
-11.99 |
1 |
4 |
0 |
51 |
391.901 |
5 |
↓
|
|
|
|
|
Analogs
-
33902
-
-
342072
-
-
342075
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4600 |
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)
|
3.30 |
-2.14 |
-11.35 |
1 |
4 |
0 |
44 |
309.394 |
1 |
↓
|
|
|
Analogs
-
342072
-
-
342075
-
-
33901
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4600 |
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)
|
3.30 |
-2.14 |
-11.36 |
1 |
4 |
0 |
44 |
309.394 |
1 |
↓
|
|
|
Analogs
-
15821826
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
760 |
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)
|
5.32 |
10.1 |
-17.41 |
2 |
5 |
0 |
71 |
432.907 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.32 |
10.45 |
-45.23 |
3 |
5 |
1 |
73 |
433.915 |
6 |
↓
|
|
|
Analogs
-
15821823
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
760 |
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)
|
5.32 |
10.15 |
-17.47 |
2 |
5 |
0 |
71 |
432.907 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
5.32 |
10.51 |
-44.83 |
3 |
5 |
1 |
73 |
433.915 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3200 |
0.27 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2000 |
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)
|
3.06 |
9.96 |
-54.51 |
1 |
5 |
-1 |
86 |
414.89 |
7 |
↓
|
|
|
Analogs
-
1169970
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
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)
|
4.93 |
9.18 |
-20.34 |
2 |
6 |
0 |
81 |
448.906 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.93 |
9.75 |
-63.24 |
1 |
6 |
-1 |
84 |
447.898 |
7 |
↓
|
|
|
Analogs
-
1169969
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1000 |
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)
|
4.93 |
9.11 |
-20.61 |
2 |
6 |
0 |
81 |
448.906 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.93 |
9.67 |
-64.4 |
1 |
6 |
-1 |
84 |
447.898 |
7 |
↓
|
|
|
Analogs
-
1170062
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
830 |
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)
|
5.55 |
9.97 |
-17.35 |
2 |
5 |
0 |
71 |
453.325 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.55 |
10.72 |
-56.91 |
1 |
5 |
-1 |
74 |
452.317 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.74 |
7.51 |
-42.89 |
1 |
5 |
-1 |
78 |
452.317 |
6 |
↓
|
|
|
Analogs
-
1170061
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
830 |
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)
|
5.55 |
9.95 |
-17.15 |
2 |
5 |
0 |
71 |
453.325 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.74 |
7.46 |
-43.53 |
1 |
5 |
-1 |
78 |
452.317 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.55 |
10.7 |
-56.83 |
1 |
5 |
-1 |
74 |
452.317 |
6 |
↓
|
|
|
Analogs
-
1169901
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
460 |
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)
|
4.84 |
10.17 |
-20.97 |
2 |
8 |
0 |
117 |
463.877 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.02 |
7.71 |
-40.57 |
1 |
8 |
-1 |
124 |
462.869 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.84 |
10.9 |
-52.51 |
1 |
8 |
-1 |
120 |
462.869 |
7 |
↓
|
|
|
Analogs
-
1169900
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ATS5-1-E |
ADAMTS5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
460 |
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)
|
4.84 |
10.14 |
-20.66 |
2 |
8 |
0 |
117 |
463.877 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
5.02 |
7.65 |
-41.14 |
1 |
8 |
-1 |
124 |
462.869 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
4.84 |
10.91 |
-52.43 |
1 |
8 |
-1 |
120 |
462.869 |
7 |
↓
|
|