|
Analogs
-
5929236
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
610 |
0.41 |
Functional ≤ 10μM
|
Z80295-7-O |
MT4 (Lymphocytes) (cluster #7 Of 8), Other |
Other |
610 |
0.41 |
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)
|
3.38 |
-2.52 |
-11.2 |
3 |
4 |
0 |
64 |
325.195 |
5 |
↓
|
|
|
Analogs
-
5929234
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
610 |
0.41 |
Functional ≤ 10μM
|
Z80295-7-O |
MT4 (Lymphocytes) (cluster #7 Of 8), Other |
Other |
610 |
0.41 |
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)
|
3.38 |
-2.52 |
-11.21 |
3 |
4 |
0 |
64 |
325.195 |
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)
|
2.70 |
-3.55 |
-17.92 |
2 |
4 |
0 |
49 |
337.246 |
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 |
Hi
High (pH 8-9.5)
|
2.88 |
5.58 |
-45.19 |
2 |
9 |
-1 |
112 |
455.564 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607-2-O |
Human Immunodeficiency Virus 1 (cluster #2 Of 10), Other |
Other |
8 |
0.45 |
Functional ≤ 10μM
|
Z80295-7-O |
MT4 (Lymphocytes) (cluster #7 Of 8), Other |
Other |
8 |
0.45 |
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)
|
5.40 |
2.17 |
-7.58 |
2 |
5 |
0 |
73 |
329.407 |
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 |
Z80295-7-O |
MT4 (Lymphocytes) (cluster #7 Of 8), Other |
Other |
6800 |
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)
|
4.59 |
8.44 |
-15.06 |
2 |
5 |
0 |
46 |
407.539 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
4.59 |
8.05 |
-15.91 |
1 |
5 |
0 |
48 |
407.539 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80295-7-O |
MT4 (Lymphocytes) (cluster #7 Of 8), Other |
Other |
6800 |
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)
|
4.59 |
8.53 |
-14.27 |
2 |
5 |
0 |
46 |
407.539 |
4 |
↓
|
|
|
Analogs
-
44135764
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 13 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)
|
4.13 |
4.23 |
-14.86 |
4 |
9 |
0 |
131 |
505.637 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 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)
|
-1.04 |
2.29 |
-156.31 |
9 |
8 |
3 |
89 |
505.82 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
7.04 |
-11.84 |
1 |
10 |
0 |
126 |
459.499 |
7 |
↓
|
|