Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| June 26th, 2008 |
30 |
Yes
|
Popular Name:
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dimethyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexa
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7a…
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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)
|
5.56 |
6.86 |
-5.52 |
3 |
3 |
0 |
61 |
416.646 |
6 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z80566-2-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other |
Other |
17 |
0.36 |
Functional ≤ 10μM |
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z80566 |
Z80566
|
U-937 (Histiocytic Lymphoma Cells) |
17 |
0.36 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
