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)
|
4.98 |
10.12 |
-13.4 |
5 |
10 |
0 |
162 |
541.387 |
8 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MGMT-1-E |
6-O-methylguanine-DNA Methyltransferase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5700 |
0.22 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MGMT_HUMAN |
P16455
|
6-O-methylguanine-DNA Methyltransferase, Human |
5700 |
0.22 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
DNA Damage Reversal |
|
No pre-computed analogs available. Try a structural similarity search.