Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| December 18th, 2010 |
22 |
No
|
Popular Name:
(1R,3S,3aR,6S,6aS,9bR)-6-isocyano-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6a,7,8,9b-dec
(1R,3S,3aR,6S,6aS,9bR)-6-isocyan…
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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)
|
-0.22 |
12.49 |
-1.45 |
0 |
1 |
0 |
4 |
297.486 |
1 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50425-4-O |
Plasmodium Falciparum (cluster #4 Of 22), Other |
Other |
197 |
0.43 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50425 |
Z50425
|
Plasmodium Falciparum |
196.65 |
0.43 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
