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)
|
2.47 |
6.24 |
-14.06 |
3 |
7 |
0 |
105 |
504.664 |
3 |
↓
|
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z81024-3-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #3 Of 8), Other |
Other |
75 |
0.28 |
Functional ≤ 10μM |
ChEMBL Target Annotations
| Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z81024 |
Z81024
|
NCI-H460 (Non-small Cell Lung Carcinoma) |
74.8 |
0.28 |
Functional ≤ 10μM
|
Rings
-
Cyclopentane
-
2H-furan-5-one
-
Tetrahydropyran
-
Cyclohexane
-
2,3,4,5,6,7,8,9,10,11,12,13,14,1…
![2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene](//zinc12.docking.org/img/rings/1358.gif)
-
3-(3-tetrahydropyran-2-yloxy-2,3…
![3-(3-tetrahydropyran-2-yloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one](//zinc12.docking.org/img/rings/38869.gif)
No pre-computed analogs available. Try a structural similarity search.
![2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene](http://zinc12.docking.org/img/rings/1358.gif)
![3-(3-tetrahydropyran-2-yloxy-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-furan-5-one](http://zinc12.docking.org/img/rings/38869.gif)