Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| April 22nd, 2011 |
31 |
No
|
Popular Name:
(4R)-N-cyclopropyl-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,
(4R)-N-cyclopropyl-4-[(3R,5S,7S,…
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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)
|
4.47 |
6.59 |
-10.35 |
3 |
4 |
0 |
70 |
431.661 |
5 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
GCR-2-E |
Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7300 |
0.23 |
Binding ≤ 10μM |
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
GCR_HUMAN |
P04150
|
Glucocorticoid Receptor, Human |
7300 |
0.23 |
Binding ≤ 10μM
|
Reactome Annotations from Targets (via Uniprot)
| Description |
Species |
|
BMAL1:CLOCK,NPAS2 activates circadian gene expression |
|
No pre-computed analogs available. Try a structural similarity search.
