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)
|
2.73 |
6.42 |
-27.34 |
5 |
5 |
1 |
88 |
267.312 |
2 |
↓
|
|
Hi
High (pH 8-9.5)
|
2.73 |
5.95 |
-11.04 |
4 |
5 |
0 |
87 |
266.304 |
2 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1138 |
0.42 |
Binding ≤ 10μM |
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 4), Bacterial |
Bacteria |
3 |
0.60 |
Binding ≤ 10μM |
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
DYR_STAAU |
P0A017
|
Dihydrofolate Reductase, Staau |
2.7 |
0.60 |
Binding ≤ 1μM |
|
DYR_STAAU |
P0A017
|
Dihydrofolate Reductase, Staau |
2.7 |
0.60 |
Binding ≤ 10μM |
|
DYR_HUMAN |
P00374
|
Dihydrofolate Reductase, Human |
1138 |
0.42 |
Binding ≤ 10μM |
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
E2F mediated regulation of DNA replication |
|
|
G1/S-Specific Transcription |
|
|
Metabolism of folate and pterines |
|
|
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
|
No pre-computed analogs available. Try a structural similarity search.
