|
Analogs
-
3881944
-
-
3881945
-
-
3881946
-
-
5275964
-
-
5276791
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ANDR-2-E |
Androgen Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2762 |
0.30 |
Binding ≤ 10μM
|
FABPL-1-E |
Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2660 |
0.30 |
Binding ≤ 10μM
|
GCR-2-E |
Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.44 |
Binding ≤ 10μM
|
GLNA-1-E |
Glutamine Synthetase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
32 |
0.40 |
Binding ≤ 10μM
|
MCR-1-E |
Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
37 |
0.40 |
Binding ≤ 10μM
|
GCR-2-E |
Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
20 |
0.41 |
Functional ≤ 10μM
|
MCR-2-E |
Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.47 |
Functional ≤ 10μM |
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other |
Other |
25 |
0.41 |
Functional ≤ 10μM
|
Z50594-7-O |
Mus Musculus (cluster #7 Of 9), Other |
Other |
6 |
0.44 |
Functional ≤ 10μM
|
Z80110-2-O |
CV-1 (Kidney Cells) (cluster #2 Of 2), Other |
Other |
8 |
0.44 |
Functional ≤ 10μM
|
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
760 |
0.33 |
Functional ≤ 10μM
|
Z80682-3-O |
A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other |
Other |
5 |
0.45 |
Functional ≤ 10μM
|
Z80954-3-O |
HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other |
Other |
7 |
0.44 |
Functional ≤ 10μM
|
Z81011-3-O |
Human Cell Lines (cluster #3 Of 3), Other |
Other |
48 |
0.39 |
Functional ≤ 10μM
|
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
16 |
0.42 |
Functional ≤ 10μM
|
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)
|
1.60 |
3.09 |
-16.14 |
3 |
5 |
0 |
95 |
360.45 |
2 |
↓
|
|
|
Analogs
-
4468920
-
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.27 |
4.75 |
-62.28 |
0 |
8 |
-1 |
119 |
431.461 |
7 |
↓
|
|
|
Analogs
-
4716552
-
-
4995154
-
-
4995155
-
-
4995156
-
-
8951991
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DPOLB-2-E |
DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6500 |
0.22 |
Binding ≤ 10μM
|
GPBAR-2-E |
G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2170 |
0.24 |
Functional ≤ 10μM
|
NR1H4-2-E |
Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z103202-1-O |
8505C (cluster #1 Of 2), Other |
Other |
7260 |
0.22 |
Functional ≤ 10μM
|
Z50425-4-O |
Plasmodium Falciparum (cluster #4 Of 22), Other |
Other |
5200 |
0.22 |
Functional ≤ 10μM
|
Z50459-6-O |
Leishmania Donovani (cluster #6 Of 8), Other |
Other |
4100 |
0.23 |
Functional ≤ 10μM
|
Z50602-3-O |
Human Herpesvirus 1 (cluster #3 Of 5), Other |
Other |
8200 |
0.22 |
Functional ≤ 10μM
|
Z50607-8-O |
Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other |
Other |
3100 |
0.23 |
Functional ≤ 10μM
|
Z50636-1-O |
Sindbis Virus (cluster #1 Of 3), Other |
Other |
500 |
0.27 |
Functional ≤ 10μM
|
Z80482-1-O |
SK-MEL-2 (Melanoma Cells) (cluster #1 Of 4), Other |
Other |
7000 |
0.22 |
Functional ≤ 10μM
|
Z80526-1-O |
SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other |
Other |
6480 |
0.22 |
Functional ≤ 10μM
|
Z80682-3-O |
A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other |
Other |
6650 |
0.22 |
Functional ≤ 10μM
|
Z80897-2-O |
H9 (T-lymphoid Cells) (cluster #2 Of 2), Other |
Other |
1400 |
0.25 |
Functional ≤ 10μM
|
Z81020-2-O |
HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other |
Other |
36 |
0.32 |
Functional ≤ 10μM
|
Z81072-2-O |
Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other |
Other |
27 |
0.32 |
Functional ≤ 10μM
|
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
26 |
0.32 |
Functional ≤ 10μM
|
Z80897-2-O |
H9 (T-lymphoid Cells) (cluster #2 Of 2), Other |
Other |
900 |
0.26 |
ADME/T ≤ 10μM
|
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)
|
7.04 |
12.1 |
-48.88 |
1 |
3 |
-1 |
60 |
455.703 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
7.04 |
10.34 |
-5.48 |
2 |
3 |
0 |
58 |
456.711 |
2 |
↓
|
|
|
Analogs
-
3978012
-
-
3978013
-
-
3978014
-
-
3978043
-
-
3978044
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 34 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ANDR-2-E |
Androgen Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Binding ≤ 10μM
|
GCR-2-E |
Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
22 |
0.38 |
Binding ≤ 10μM
|
MCR-1-E |
Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.41 |
Binding ≤ 10μM
|
PRGR-1-E |
Progesterone Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Binding ≤ 10μM
|
GCR-2-E |
Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.42 |
Functional ≤ 10μM
|
Z50594-7-O |
Mus Musculus (cluster #7 Of 9), Other |
Other |
5 |
0.42 |
Functional ≤ 10μM
|
Z50597-11-O |
Rattus Norvegicus (cluster #11 Of 12), Other |
Other |
20 |
0.38 |
Functional ≤ 10μM
|
Z80178-2-O |
J774.A1 (Macrophage Cells) (cluster #2 Of 3), Other |
Other |
48 |
0.37 |
Functional ≤ 10μM
|
Z80301-2-O |
N9 (cluster #2 Of 2), Other |
Other |
74 |
0.36 |
Functional ≤ 10μM
|
Z80418-3-O |
RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #3 Of 9), Other |
Other |
860 |
0.30 |
Functional ≤ 10μM
|
Z80548-4-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #4 Of 5), Other |
Other |
7 |
0.41 |
Functional ≤ 10μM
|
Z80954-3-O |
HFF (Foreskin Fibroblasts) (cluster #3 Of 4), Other |
Other |
2 |
0.43 |
Functional ≤ 10μM
|
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
17 |
0.39 |
Functional ≤ 10μM
|
Z81338-2-O |
T-cells (cluster #2 Of 3), Other |
Other |
5 |
0.42 |
Functional ≤ 10μM
|
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)
|
2.06 |
3.98 |
-16.38 |
3 |
5 |
0 |
95 |
392.467 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITAL-2-E |
Integrin Alpha-L (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
180 |
0.24 |
Binding ≤ 10μM |
Z80156-2-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other |
Other |
18 |
0.27 |
Functional ≤ 10μM
|
Z80164-2-O |
HT-1080 (Fibrosarcoma Cells) (cluster #2 Of 6), Other |
Other |
40 |
0.26 |
Functional ≤ 10μM
|
Z81020-2-O |
HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other |
Other |
3200 |
0.19 |
Functional ≤ 10μM
|
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
100 |
0.25 |
Functional ≤ 10μM
|
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)
|
3.39 |
7.71 |
-18.65 |
3 |
8 |
0 |
138 |
556.696 |
6 |
↓
|
|
|
Analogs
-
39699526
-
-
4482199
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
1200 |
0.38 |
Functional ≤ 10μM
|
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)
|
4.79 |
11.39 |
-9.79 |
0 |
1 |
0 |
17 |
296.316 |
2 |
↓
|
|
|
Analogs
-
4097799
-
Draw
Identity
99%
90%
80%
70%
Popular Name:
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,1S)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2,16-dihydrox
(2S,8S,9R,10R,13R,14S,16R,17R)-1…
Find On:
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ITAL-2-E |
Integrin Alpha-L (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1360 |
0.22 |
Binding ≤ 10μM |
Z81020-2-O |
HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other |
Other |
9000 |
0.19 |
Functional ≤ 10μM
|
Z81247-4-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #4 Of 9), Other |
Other |
700 |
0.23 |
Functional ≤ 10μM
|
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)
|
2.13 |
3.65 |
-13.5 |
4 |
7 |
0 |
132 |
516.675 |
4 |
↓
|
|