Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| February 18th, 2006 |
15 |
Yes
|
Popular Name:
(3,5-diamino-7-methyl-2,4,10-triazabicyclo[4.4.0]deca-2,4,6,8,10-pentaen-8-yl)methanol
(3,5-diamino-7-methyl-2,4,10-tri…
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SMILES
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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)
|
-0.26 |
0.24 |
-15.83 |
5 |
6 |
0 |
111 |
205.221 |
1 |
↓
|
|
Mid
Mid (pH 6-8)
|
-0.26 |
-5.17 |
-33.44 |
6 |
6 |
1 |
112 |
206.229 |
1 |
↓
|
|
Mid
Mid (pH 6-8)
|
-0.26 |
0.57 |
-28.19 |
6 |
6 |
1 |
112 |
206.229 |
1 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8500 |
0.47 |
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.
