|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
28 |
0.29 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
41 |
0.28 |
Binding ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
200 |
0.25 |
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)
|
3.42 |
9.89 |
-66.73 |
7 |
10 |
1 |
143 |
502.599 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
3.42 |
10.25 |
-114.53 |
8 |
10 |
2 |
145 |
503.607 |
8 |
↓
|
|
|
Analogs
-
40862654
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.40 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
480 |
0.31 |
Binding ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
200 |
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)
|
2.53 |
8.9 |
-63.91 |
7 |
8 |
1 |
125 |
394.503 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
2.53 |
9.29 |
-113.62 |
8 |
8 |
2 |
126 |
395.511 |
5 |
↓
|
|
|
Analogs
-
40862638
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
30 |
0.36 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
730 |
0.30 |
Binding ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
150 |
0.33 |
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)
|
1.96 |
7.62 |
-61.14 |
7 |
8 |
1 |
125 |
402.429 |
5 |
↓
|
Lo
Low (pH 4.5-6)
|
1.96 |
8.02 |
-113.08 |
8 |
8 |
2 |
126 |
403.437 |
5 |
↓
|
|
|
Analogs
-
40848303
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
92 |
0.34 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4100 |
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)
|
1.76 |
7.02 |
-63.52 |
7 |
9 |
1 |
134 |
396.475 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.76 |
7.41 |
-114.33 |
8 |
9 |
2 |
135 |
397.483 |
6 |
↓
|
|
|
Analogs
-
3941372
-
-
40940388
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
30 |
0.36 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
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)
|
1.74 |
7.03 |
-67.43 |
7 |
9 |
1 |
134 |
396.475 |
6 |
↓
|
Lo
Low (pH 4.5-6)
|
1.74 |
7.41 |
-118.28 |
8 |
9 |
2 |
135 |
397.483 |
6 |
↓
|
|
|
Analogs
-
40939647
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KSYK-1-E |
Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
720 |
0.28 |
Binding ≤ 10μM
|
ZAP70-1-E |
Tyrosine-protein Kinase ZAP-70 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
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)
|
2.23 |
5.59 |
-16.35 |
5 |
10 |
0 |
136 |
426.477 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
2.23 |
5.99 |
-39.73 |
6 |
10 |
1 |
137 |
427.485 |
7 |
↓
|
|
|
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)
|
3.63 |
9.07 |
-8.87 |
1 |
5 |
0 |
51 |
308.385 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.63 |
9.49 |
-23.95 |
2 |
5 |
1 |
53 |
309.393 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.63 |
9.25 |
-41.62 |
2 |
5 |
1 |
56 |
309.393 |
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)
|
4.14 |
9.45 |
-8.61 |
1 |
5 |
0 |
51 |
322.412 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.14 |
9.87 |
-23.62 |
2 |
5 |
1 |
53 |
323.42 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.14 |
9.89 |
-42.97 |
2 |
5 |
1 |
56 |
323.42 |
4 |
↓
|
|