|
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)
|
3.35 |
-1.46 |
-13.97 |
1 |
6 |
0 |
75 |
349.419 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
3.35 |
-1.39 |
-47.14 |
2 |
6 |
1 |
77 |
350.427 |
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)
|
0.99 |
9.12 |
-38.25 |
0 |
6 |
-1 |
54 |
256.336 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.99 |
9.91 |
-29.81 |
1 |
6 |
0 |
56 |
257.344 |
2 |
↓
|
|
|
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)
|
2.22 |
9.26 |
-56.36 |
2 |
5 |
1 |
61 |
259.333 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
2.22 |
8.77 |
-17.26 |
1 |
5 |
0 |
60 |
258.325 |
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)
|
1.54 |
7.91 |
-32.18 |
2 |
5 |
1 |
61 |
303.411 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
7.22 |
-48.72 |
2 |
5 |
1 |
61 |
303.411 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
6.79 |
-13.6 |
1 |
5 |
0 |
60 |
302.403 |
2 |
↓
|
|
|
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)
|
1.54 |
8.11 |
-30.96 |
2 |
5 |
1 |
61 |
303.411 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
1.54 |
6.9 |
-14.21 |
1 |
5 |
0 |
60 |
302.403 |
2 |
↓
|
|
|
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)
|
2.92 |
9.76 |
-46.89 |
2 |
5 |
1 |
61 |
259.333 |
5 |
↓
|
Mid
Mid (pH 6-8)
|
2.92 |
9.27 |
-14.73 |
1 |
5 |
0 |
60 |
258.325 |
5 |
↓
|
|
|
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)
|
0.84 |
6.81 |
-50.33 |
2 |
6 |
1 |
74 |
232.267 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.84 |
6.32 |
-16.73 |
1 |
6 |
0 |
73 |
231.259 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.84 |
7.22 |
-103.6 |
3 |
6 |
2 |
75 |
233.275 |
2 |
↓
|
|
|
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)
|
0.80 |
5.53 |
-30.5 |
3 |
5 |
1 |
75 |
231.279 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
4.98 |
-14.87 |
2 |
5 |
0 |
74 |
230.271 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
5.4 |
-50.36 |
3 |
5 |
1 |
75 |
231.279 |
2 |
↓
|
|
|
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)
|
1.65 |
7.07 |
-17.59 |
1 |
6 |
0 |
73 |
245.286 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
1.65 |
7.56 |
-46.05 |
2 |
6 |
1 |
74 |
246.294 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
1.65 |
8.02 |
-104.53 |
3 |
6 |
2 |
75 |
247.302 |
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)
|
0.79 |
6.6 |
-22.87 |
1 |
6 |
0 |
73 |
217.232 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
0.79 |
7.21 |
-56.93 |
2 |
6 |
1 |
74 |
218.24 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
-2.75 |
7.25 |
-106.13 |
3 |
6 |
2 |
78 |
219.248 |
2 |
↓
|
|
|
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)
|
2.01 |
7.7 |
-15.15 |
1 |
5 |
0 |
60 |
244.298 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.01 |
8.19 |
-49.65 |
2 |
5 |
1 |
61 |
245.306 |
3 |
↓
|
|
|
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)
|
0.84 |
6.53 |
-51.27 |
2 |
6 |
1 |
74 |
232.267 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.84 |
6.04 |
-15.85 |
1 |
6 |
0 |
73 |
231.259 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
0.84 |
6.95 |
-102.78 |
3 |
6 |
2 |
75 |
233.275 |
2 |
↓
|
|
|
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)
|
3.85 |
-0.87 |
-16.2 |
0 |
5 |
0 |
56 |
313.382 |
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)
|
1.80 |
4.44 |
-16.54 |
0 |
4 |
0 |
47 |
193.231 |
1 |
↓
|
|
|
Analogs
-
4499777
-
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)
|
3.39 |
-1.22 |
-17.07 |
0 |
4 |
0 |
47 |
269.329 |
3 |
↓
|
|
|
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)
|
4.07 |
-1.36 |
-16.34 |
0 |
4 |
0 |
47 |
303.774 |
3 |
↓
|
|
|
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)
|
3.45 |
-1.2 |
-17.93 |
0 |
5 |
0 |
56 |
299.355 |
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)
|
2.03 |
6.14 |
-17.56 |
0 |
6 |
0 |
74 |
265.294 |
5 |
↓
|
|
|
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)
|
4.26 |
9.25 |
-17.9 |
0 |
4 |
0 |
47 |
337.326 |
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)
|
5.10 |
-0.06 |
-16.68 |
0 |
4 |
0 |
47 |
325.437 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
1500 |
0.25 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607 |
Z50607
|
Human Immunodeficiency Virus 1 |
1500 |
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)
|
5.51 |
15.78 |
-48.1 |
3 |
7 |
1 |
88 |
438.511 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.27 |
14.68 |
-17.06 |
2 |
7 |
0 |
90 |
437.503 |
5 |
↓
|
|
|
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)
|
3.82 |
13.64 |
-45.42 |
3 |
9 |
1 |
101 |
433.492 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.09 |
11.65 |
-61.05 |
1 |
9 |
-1 |
103 |
431.476 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
3.82 |
12.84 |
-43.47 |
3 |
9 |
1 |
101 |
433.492 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
130 |
0.29 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607 |
Z50607
|
Human Immunodeficiency Virus 1 |
130 |
0.29 |
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)
|
5.66 |
13.79 |
-46.89 |
3 |
8 |
1 |
94 |
442.499 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
6.92 |
11.84 |
-58.65 |
1 |
8 |
-1 |
95 |
440.483 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.66 |
13.64 |
-18.75 |
2 |
8 |
0 |
92 |
441.491 |
6 |
↓
|
|
|
Analogs
-
44699071
-
-
1579998
-
-
5462234
-
-
5462236
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-amino-8-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]imidazo[1,2-a][1,3,5]tr
2-amino-8-[(2R,3S,4R,5R)-3,4-dih…
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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)
|
-1.97 |
-2.03 |
-43.51 |
6 |
10 |
1 |
149 |
284.252 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-1.97 |
-2.55 |
-21.57 |
5 |
10 |
0 |
148 |
283.244 |
2 |
↓
|
|