|
Analogs
-
38600035
-
-
38600038
-
-
44699131
-
-
44699132
-
-
44699133
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2R)-2-[(3aS,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-
(2R)-2-[(3aS,4R,6S,6aR)-6-benzyl…
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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)
|
0.53 |
1.29 |
-39.64 |
4 |
6 |
1 |
85 |
310.37 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
0.84 |
-6.74 |
3 |
6 |
0 |
83 |
309.362 |
5 |
↓
|
|
|
Analogs
-
38600035
-
-
38600038
-
-
44699131
-
-
44699132
-
-
44699133
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2R)-2-[(3aR,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-
(2R)-2-[(3aR,4R,6S,6aR)-6-benzyl…
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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)
|
0.53 |
1.45 |
-44.35 |
4 |
6 |
1 |
85 |
310.37 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
1.14 |
-5.72 |
3 |
6 |
0 |
83 |
309.362 |
5 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2R,3aR,4R,6R,6aR)-6-(hydroxymethyl)-4-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro
[(2R,3aR,4R,6R,6aR)-6-(hydroxyme…
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Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYPH-1-E |
Thymidine Phosphorylase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
236 |
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)
|
-2.54 |
-3.64 |
-46.01 |
3 |
11 |
-1 |
163 |
363.239 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
-2.54 |
-2.53 |
-132.29 |
2 |
11 |
-2 |
166 |
362.231 |
4 |
↓
|
|
|
Analogs
-
12655466
-
-
13546310
-
-
1319989
-
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
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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)
|
-0.89 |
0.17 |
-23.85 |
2 |
9 |
0 |
112 |
308.294 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.43 |
-1.89 |
-60.72 |
1 |
9 |
-1 |
115 |
307.286 |
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)
|
3.42 |
10.32 |
-13.84 |
1 |
13 |
0 |
155 |
582.311 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-
1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2…
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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)
|
8.00 |
12.22 |
-9.29 |
2 |
7 |
0 |
78 |
511.103 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[[(3aS,4S,6S,6aS)-4-decoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-
1-[[(3aS,4S,6S,6aS)-4-decoxy-2,2…
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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)
|
6.99 |
10.65 |
-9.35 |
2 |
7 |
0 |
78 |
483.049 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[[(3aS,4S,6S,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3
1-[[(3aS,4S,6S,6aS)-4-heptoxy-2,…
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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)
|
5.47 |
8.31 |
-9.41 |
2 |
7 |
0 |
78 |
440.968 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[4-[[(3aS,4S,6S,6aS)-4-decoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylc
2-[4-[[(3aS,4S,6S,6aS)-4-decoxy-…
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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)
|
5.73 |
11.49 |
-54.09 |
2 |
9 |
-1 |
118 |
505.632 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
2-[4-[[(3aS,4S,6S,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl
2-[4-[[(3aS,4S,6S,6aS)-4-heptoxy…
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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)
|
4.22 |
9.14 |
-54.11 |
2 |
9 |
-1 |
118 |
463.551 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-
1-[[(3aS,4S,6S,6aS)-4-dodecoxy-2…
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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)
|
7.37 |
10.98 |
-10.47 |
2 |
8 |
0 |
87 |
506.684 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-6-(2,6-diiodopurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]di
(3aS,4S,6R,6aR)-6-(2,6-diiodopur…
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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)
|
2.39 |
5.67 |
-10.2 |
1 |
9 |
0 |
100 |
585.14 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-6-(2,6-diiodopurin-9-yl)-N,2,2-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
(3aS,4S,6R,6aR)-6-(2,6-diiodopur…
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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)
|
2.02 |
4.72 |
-11 |
1 |
9 |
0 |
100 |
571.113 |
2 |
↓
|
|
|
Analogs
-
9206149
-
-
9206150
-
-
16247960
-
-
16247961
-
-
16247963
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
methanesulfonic-acid-[(3aR,4S,6R,6aR)-6-(3,5-diketo-1,2,4-triazin-2-yl)-2,2-dimethyl-3a,4,6,6a-tetra
methanesulfonic-acid-[(3aR,4S,6R…
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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)
|
-1.38 |
-9.09 |
-23.03 |
1 |
11 |
0 |
138 |
363.348 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2R,3aR,4R,6S,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-
[(2R,3aR,4R,6S,6aR)-6-(6-benzami…
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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)
|
0.80 |
9.54 |
-247.47 |
1 |
16 |
-3 |
222 |
630.423 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
8.38 |
-128.26 |
2 |
16 |
-2 |
219 |
631.431 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2S,3aR,4R,6S,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-
[(2S,3aR,4R,6S,6aR)-6-(6-benzami…
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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)
|
0.80 |
9.45 |
-246.32 |
1 |
16 |
-3 |
222 |
630.423 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
8.3 |
-127.34 |
2 |
16 |
-2 |
219 |
631.431 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2R,3aR,4R,6R,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-
[(2R,3aR,4R,6R,6aR)-6-(6-benzami…
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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)
|
0.80 |
10.24 |
-247.79 |
1 |
16 |
-3 |
222 |
630.423 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
9.09 |
-128.56 |
2 |
16 |
-2 |
219 |
631.431 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(2S,3aR,4R,6R,6aR)-6-(6-benzamidopurin-9-yl)-2-benzyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-
[(2S,3aR,4R,6R,6aR)-6-(6-benzami…
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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)
|
0.80 |
10.17 |
-245.43 |
1 |
16 |
-3 |
222 |
630.423 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
0.80 |
9.01 |
-126.8 |
2 |
16 |
-2 |
219 |
631.431 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4R,6R,6aS)-6-(azidomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
(3aS,4R,6R,6aS)-6-(azidomethyl)-…
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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)
|
1.24 |
-2.24 |
-6.95 |
1 |
7 |
0 |
98 |
229.236 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aS)-6-(azidomethyl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
(3aS,4S,6R,6aS)-6-(azidomethyl)-…
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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)
|
1.24 |
-2.54 |
-5.11 |
1 |
7 |
0 |
98 |
229.236 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
O-[(1S,4S)-4-[[(3aS,4R,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,
O-[(1S,4S)-4-[[(3aS,4R,6S,6aR)-6…
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Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420-2-O |
Trypanosoma Brucei Brucei (cluster #2 Of 7), Other |
Other |
3000 |
0.27 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420 |
Z50420
|
Trypanosoma Brucei Brucei |
3000 |
0.27 |
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)
|
1.23 |
4.72 |
-14.26 |
4 |
10 |
0 |
133 |
420.495 |
5 |
↓
|
|
|
Analogs
-
34567250
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
O-[(1S,4S)-4-[[(3aR,4R,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,
O-[(1S,4S)-4-[[(3aR,4R,6S,6aR)-6…
Find On:
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Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420-2-O |
Trypanosoma Brucei Brucei (cluster #2 Of 7), Other |
Other |
3000 |
0.27 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420 |
Z50420
|
Trypanosoma Brucei Brucei |
3000 |
0.27 |
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)
|
1.23 |
4.59 |
-10.28 |
4 |
10 |
0 |
133 |
420.495 |
5 |
↓
|
|
|
Analogs
-
34567250
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
O-[(1S,4S)-4-[[(3aS,4S,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,
O-[(1S,4S)-4-[[(3aS,4S,6S,6aR)-6…
Find On:
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Google
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420-2-O |
Trypanosoma Brucei Brucei (cluster #2 Of 7), Other |
Other |
3000 |
0.27 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420 |
Z50420
|
Trypanosoma Brucei Brucei |
3000 |
0.27 |
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)
|
1.23 |
4.92 |
-12.13 |
4 |
10 |
0 |
133 |
420.495 |
5 |
↓
|
|
|
Analogs
-
34567250
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
O-[(1S,4S)-4-[[(3aR,4S,6S,6aR)-6-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,
O-[(1S,4S)-4-[[(3aR,4S,6S,6aR)-6…
Find On:
PubMed —
Wikipedia —
Google
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420-2-O |
Trypanosoma Brucei Brucei (cluster #2 Of 7), Other |
Other |
3000 |
0.27 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50420 |
Z50420
|
Trypanosoma Brucei Brucei |
3000 |
0.27 |
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)
|
1.23 |
4.63 |
-10.88 |
4 |
10 |
0 |
133 |
420.495 |
5 |
↓
|
|
|
Analogs
-
6050298
-
-
6050299
-
-
6050302
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R)-1-[(3aS,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth
(1R)-1-[(3aS,4R,6S,6aR)-6-benzyl…
Find On:
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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)
|
1.02 |
1.16 |
-8.96 |
2 |
6 |
0 |
77 |
310.346 |
5 |
↓
|
|
|
Analogs
-
6050298
-
-
6050299
-
-
6050302
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R)-1-[(3aS,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth
(1R)-1-[(3aS,4S,6S,6aR)-6-benzyl…
Find On:
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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)
|
1.02 |
1.17 |
-9.63 |
2 |
6 |
0 |
77 |
310.346 |
5 |
↓
|
|
|
Analogs
-
6050298
-
-
6050299
-
-
6050302
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R)-1-[(3aR,4R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth
(1R)-1-[(3aR,4R,6S,6aR)-6-benzyl…
Find On:
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Google
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)
|
1.02 |
1.07 |
-7.44 |
2 |
6 |
0 |
77 |
310.346 |
5 |
↓
|
|
|
Analogs
-
6050298
-
-
6050299
-
-
6050302
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(1R)-1-[(3aR,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]eth
(1R)-1-[(3aR,4S,6S,6aR)-6-benzyl…
Find On:
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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)
|
1.02 |
2.75 |
-9.54 |
2 |
6 |
0 |
77 |
310.346 |
5 |
↓
|
|
|
Analogs
-
22054270
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(3aR,4R,6R,6aS)-6-(6-amino-2-chloro-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]di
[(3aR,4R,6R,6aS)-6-(6-amino-2-ch…
Find On:
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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)
|
1.08 |
0.18 |
-10.43 |
3 |
9 |
0 |
118 |
341.755 |
2 |
↓
|
|
|
Analogs
-
6202172
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
[(3aR,4R,6R,6aS)-6-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl
[(3aR,4R,6R,6aS)-6-(6-chloropuri…
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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)
|
0.47 |
2.02 |
-10.23 |
1 |
8 |
0 |
92 |
326.74 |
2 |
↓
|
|
|
Analogs
-
38600038
-
-
44167586
-
-
44699131
-
-
44699132
-
-
44699133
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2R)-2-[(3aS,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-
(2R)-2-[(3aS,4S,6S,6aR)-6-benzyl…
Find On:
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Google
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)
|
0.53 |
1.16 |
-39.23 |
4 |
6 |
1 |
85 |
310.37 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
0.88 |
-7.41 |
3 |
6 |
0 |
83 |
309.362 |
5 |
↓
|
|
|
Analogs
-
44167586
-
-
44699131
-
-
44699132
-
-
44699133
-
-
22050199
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2R)-2-[(3aR,4S,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-
(2R)-2-[(3aR,4S,6S,6aR)-6-benzyl…
Find On:
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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)
|
0.53 |
1.6 |
-44.95 |
4 |
6 |
1 |
85 |
310.37 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
0.53 |
2.16 |
-7.3 |
3 |
6 |
0 |
83 |
309.362 |
5 |
↓
|
|
|
|
|
|
|
Analogs
-
22054638
-
-
22054642
-
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)
|
1.19 |
2.44 |
-11.06 |
3 |
10 |
0 |
126 |
382.808 |
3 |
↓
|
|
|
Analogs
-
26942218
-
-
26942237
-
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)
|
1.35 |
8.94 |
-13.29 |
1 |
12 |
0 |
122 |
500.556 |
4 |
↓
|
|
|
Analogs
-
26942218
-
-
26942237
-
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)
|
0.94 |
6.76 |
-13.96 |
2 |
11 |
0 |
124 |
458.519 |
5 |
↓
|
|
|
Analogs
-
26942218
-
-
26942237
-
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)
|
0.94 |
6.8 |
-13.79 |
2 |
11 |
0 |
124 |
458.519 |
5 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
26942218
-
-
26942237
-
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)
|
1.81 |
11.1 |
-14.16 |
1 |
12 |
0 |
130 |
500.556 |
7 |
↓
|
|
|
Analogs
-
26942218
-
-
26942237
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[(5S)-3,3,5-trimethylazepan-1-yl]purin-9-yl]-3a,4,6,
(3aR,4R,6S,6aS)-N-cyclopropyl-2,…
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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)
|
3.11 |
11.85 |
-10.43 |
1 |
10 |
0 |
104 |
484.601 |
4 |
↓
|
|
|
Analogs
-
26942218
-
-
26942237
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aR,4R,6S,6aS)-N-cyclopropyl-2,2-dimethyl-4-[6-[(5R)-3,3,5-trimethylazepan-1-yl]purin-9-yl]-3a,4,6,
(3aR,4R,6S,6aS)-N-cyclopropyl-2,…
Find On:
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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)
|
3.11 |
11.85 |
-10.72 |
1 |
10 |
0 |
104 |
484.601 |
4 |
↓
|
|
|
|
|
Analogs
-
48998301
-
-
48998302
-
-
26942237
-
-
26942218
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(4-hydroxy-1-piperidyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahy
(3aS,4S,6R,6aR)-N-cyclopropyl-6-…
Find On:
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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)
|
-0.17 |
6.16 |
-13.83 |
2 |
11 |
0 |
124 |
444.492 |
4 |
↓
|
|
|
Analogs
-
48998048
-
-
48998049
-
-
26942237
-
-
26942218
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-6-[6-(azocan-1-yl)purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,
(3aS,4S,6R,6aR)-6-[6-(azocan-1-y…
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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)
|
2.72 |
10.88 |
-11.97 |
1 |
10 |
0 |
104 |
456.547 |
4 |
↓
|
|
|
Analogs
-
22055699
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-N-cyclopropyl-6-[6-(3,4-dihydro-1H-isoquinolin-2-yl)purin-9-yl]-2,2-dimethyl-3a,4,6,
(3aS,4S,6R,6aR)-N-cyclopropyl-6-…
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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)
|
2.19 |
11.6 |
-13.21 |
1 |
10 |
0 |
104 |
476.537 |
4 |
↓
|
|
|
Analogs
-
22055699
-
-
27727666
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(3aS,4S,6R,6aR)-6-[6-[benzyl(methyl)amino]purin-9-yl]-N-cyclopropyl-2,2-dimethyl-3a,4,6,6a-tetrahydr
(3aS,4S,6R,6aR)-6-[6-[benzyl(met…
Find On:
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Wikipedia —
Google
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)
|
2.20 |
11.5 |
-13.12 |
1 |
10 |
0 |
104 |
464.526 |
6 |
↓
|
|