|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
220 |
0.32 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6500 |
0.25 |
Binding ≤ 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)
|
3.20 |
-1.87 |
-56.02 |
3 |
6 |
1 |
71 |
417.892 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.36 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
300 |
0.29 |
Binding ≤ 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)
|
2.01 |
8.5 |
-61.75 |
4 |
7 |
1 |
87 |
422.484 |
5 |
↓
|
|
|
Analogs
-
1530090
-
-
1530689
-
-
1530690
-
-
8602413
-
-
44699472
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR3-1-E |
Estrogen-related Receptor Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
13 |
0.38 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6 |
0.40 |
Binding ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
32 |
0.36 |
Binding ≤ 10μM
|
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4800 |
0.26 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.36 |
Binding ≤ 10μM
|
ERR3-1-E |
Estrogen-related Receptor Gamma (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
20 |
0.37 |
Functional ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.39 |
Functional ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.39 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
8000 |
0.25 |
Functional ≤ 10μM
|
Z80296-1-O |
MVLN (cluster #1 Of 1), Other |
Other |
3 |
0.41 |
Functional ≤ 10μM
|
Z80561-1-O |
U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other |
Other |
2 |
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)
|
5.59 |
12.96 |
-37.36 |
2 |
3 |
1 |
34 |
388.531 |
8 |
↓
|
|
|
Analogs
-
51217891
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.31 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
933 |
0.26 |
Binding ≤ 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)
|
4.55 |
12.54 |
-54.92 |
3 |
6 |
1 |
71 |
463.989 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5100 |
0.23 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
140 |
0.30 |
Binding ≤ 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)
|
3.49 |
9.6 |
-47.32 |
3 |
6 |
1 |
66 |
429.544 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
3.49 |
7.36 |
-13.33 |
2 |
6 |
0 |
65 |
428.536 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.37 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6400 |
0.23 |
Binding ≤ 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)
|
3.99 |
12.44 |
-51.97 |
3 |
6 |
1 |
71 |
498.445 |
6 |
↓
|
|
|
Analogs
-
602228
-
-
34537110
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2B-4-E |
Serotonin 2b (5-HT2b) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
69 |
0.29 |
Binding ≤ 10μM
|
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.37 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7 |
0.34 |
Binding ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.33 |
Binding ≤ 10μM
|
PLD1-1-E |
Phospholipase D1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8500 |
0.21 |
Binding ≤ 10μM
|
PLD2-1-E |
Phospholipase D2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.23 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
38 |
0.31 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.35 |
Functional ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.34 |
Functional ≤ 10μM
|
ADO-1-E |
Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1100 |
0.25 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
9900 |
0.21 |
ADME/T ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
66 |
0.30 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3162 |
0.23 |
Functional ≤ 10μM
|
Z50466-1-O |
Trypanosoma Cruzi (cluster #1 Of 8), Other |
Other |
10000 |
0.21 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
2000 |
0.23 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
5 |
0.34 |
Functional ≤ 10μM
|
Z80561-1-O |
U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other |
Other |
3 |
0.35 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
4 |
0.35 |
Functional ≤ 10μM
|
Z81068-1-O |
Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
23 |
0.31 |
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)
|
6.22 |
10.88 |
-44.71 |
3 |
5 |
1 |
71 |
474.602 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
6.22 |
8.67 |
-11.05 |
2 |
5 |
0 |
70 |
473.594 |
7 |
↓
|
|