Substance Information
In ZINC since |
Heavy atoms |
Benign functionality |
August 22nd, 2011 |
34 |
No
|
Popular Name:
(2R,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,1
(2R,6R)-6-[(4S,5S,7S,10S,13R,14R…
Find On:
PubMed —
Wikipedia —
Google
Download:
MOL2
SDF
SMILES
Flexibase
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)
|
4.42 |
12.44 |
-52.05 |
1 |
5 |
-1 |
94 |
469.642 |
6 |
↓
|
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
NOS2-5-E |
Nitric Oxide Synthase, Inducible (cluster #5 Of 9), Eukaryotic |
Eukaryotes |
4200 |
0.22 |
Binding ≤ 10μM
|
Z81115-4-O |
KB (Squamous Cell Carcinoma) (cluster #4 Of 6), Other |
Other |
1000 |
0.25 |
Functional ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
Description |
Species |
Nitric oxide stimulates guanylate cyclase |
|
Phagosomal maturation (early endosomal stage) |
|
Rings
-
Cyclopentane
-
Cyclohexene
-
Cyclohex-2-en-1-one
-
Cyclohexanone
-
2,4,5,6,7,10,12,13,14,15,16,17-d…
No pre-computed analogs available. Try a structural similarity search.