|
Analogs
-
33984
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
77 |
0.45 |
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)
|
3.12 |
5.15 |
-14.79 |
2 |
6 |
0 |
77 |
300.314 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
455 |
0.31 |
Binding ≤ 10μM
|
Z50425-7-O |
Plasmodium Falciparum (cluster #7 Of 22), Other |
Other |
316 |
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)
|
4.87 |
12.51 |
-54.74 |
2 |
4 |
1 |
37 |
402.509 |
7 |
↓
|
Mid
Mid (pH 6-8)
|
4.87 |
10.3 |
-13.12 |
1 |
4 |
0 |
36 |
401.501 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-2-E |
Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
530 |
0.35 |
Binding ≤ 10μM
|
FAAH1-3-E |
Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic |
Eukaryotes |
23 |
0.43 |
Binding ≤ 10μM
|
MGLL-1-E |
Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
26 |
0.42 |
Binding ≤ 10μM
|
PA24A-1-E |
Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
640 |
0.35 |
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)
|
6.57 |
14.77 |
-7.21 |
0 |
2 |
0 |
26 |
370.489 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-2-E |
Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
530 |
0.35 |
Binding ≤ 10μM
|
FAAH1-3-E |
Anandamide Amidohydrolase (cluster #3 Of 7), Eukaryotic |
Eukaryotes |
23 |
0.43 |
Binding ≤ 10μM
|
MGLL-1-E |
Monoglyceride Lipase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
26 |
0.42 |
Binding ≤ 10μM
|
PA24A-1-E |
Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
640 |
0.35 |
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)
|
6.57 |
14.77 |
-7.22 |
0 |
2 |
0 |
26 |
370.489 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-3-E |
Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
680 |
0.33 |
Binding ≤ 10μM
|
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
630 |
0.33 |
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)
|
4.49 |
7.14 |
-10.79 |
3 |
4 |
0 |
70 |
363.542 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-3-E |
Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
600 |
0.34 |
Binding ≤ 10μM
|
CNR1-3-E |
Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
680 |
0.33 |
Binding ≤ 10μM
|
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
630 |
0.33 |
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)
|
4.49 |
6.91 |
-11.16 |
3 |
4 |
0 |
70 |
363.542 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-2-E |
Cannabinoid CB1 Receptor (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
480 |
0.33 |
Binding ≤ 10μM |
CNR2-2-E |
Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
100 |
0.36 |
Binding ≤ 10μM
|
FAAH1-4-E |
Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
5000 |
0.27 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
23 |
0.40 |
Functional ≤ 10μM
|
CNR2-2-E |
Cannabinoid CB2 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
17 |
0.40 |
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)
|
5.45 |
11.89 |
-8.62 |
2 |
4 |
0 |
67 |
378.553 |
18 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-4-E |
Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
3000 |
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)
|
5.45 |
10.61 |
-9.04 |
2 |
4 |
0 |
67 |
378.553 |
18 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-3-E |
Cannabinoid CB1 Receptor (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
4 |
0.47 |
Binding ≤ 10μM
|
CNR2-2-E |
Cannabinoid CB2 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
195 |
0.38 |
Binding ≤ 10μM
|
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
900 |
0.34 |
Binding ≤ 10μM
|
Z50597-6-O |
Rattus Norvegicus (cluster #6 Of 12), Other |
Other |
420 |
0.36 |
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)
|
6.88 |
13.99 |
-9.23 |
1 |
2 |
0 |
29 |
365.989 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
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)
|
5.65 |
10.06 |
-9.33 |
2 |
3 |
0 |
49 |
347.543 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
7000 |
0.28 |
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)
|
4.61 |
13.41 |
-41.75 |
1 |
4 |
-1 |
69 |
360.518 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
500 |
0.32 |
Binding ≤ 10μM
|
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
8.20 |
14.1 |
-13.02 |
0 |
4 |
0 |
56 |
382.548 |
14 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.57 |
Binding ≤ 10μM
|
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
9 |
0.51 |
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)
|
4.19 |
8.61 |
-12.58 |
0 |
4 |
0 |
56 |
294.354 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
4.19 |
8.87 |
-41.41 |
1 |
4 |
1 |
57 |
295.362 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
600 |
0.35 |
Binding ≤ 10μM
|
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
5 |
0.46 |
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)
|
4.87 |
0.21 |
-9.29 |
0 |
4 |
0 |
55 |
334.419 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.36 |
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)
|
5.38 |
12.16 |
-15.47 |
0 |
7 |
0 |
67 |
486.885 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
63 |
0.40 |
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)
|
5.59 |
6.39 |
-14.51 |
3 |
5 |
0 |
81 |
338.407 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.35 |
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)
|
6.10 |
15.6 |
-18.89 |
1 |
5 |
0 |
56 |
471.576 |
11 |
↓
|
Mid
Mid (pH 6-8)
|
6.10 |
16.01 |
-38.21 |
2 |
5 |
1 |
57 |
472.584 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
1 |
0.57 |
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)
|
6.07 |
9.5 |
-10.82 |
0 |
4 |
0 |
56 |
302.418 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-4-E |
Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
2500 |
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)
|
5.45 |
10.61 |
-9.06 |
2 |
4 |
0 |
67 |
378.553 |
18 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-2-E |
Anandamide Amidohydrolase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
3700 |
0.30 |
Binding ≤ 10μM
|
MGLL-5-E |
Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
6457 |
0.29 |
Binding ≤ 10μM
|
PA24A-1-E |
Cytosolic Phospholipase A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2300 |
0.32 |
Binding ≤ 10μM
|
PA24B-2-E |
Phospholipase A2 Group 1VB (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.34 |
Binding ≤ 10μM
|
PA24C-2-E |
Cytosolic Phospholipase A2 Gamma (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
420 |
0.36 |
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)
|
7.27 |
15.35 |
-4.57 |
0 |
1 |
0 |
17 |
356.472 |
15 |
↓
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
1000 |
0.30 |
Binding ≤ 10μM
|
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
23 |
0.38 |
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)
|
8.48 |
13.89 |
-11.04 |
0 |
4 |
0 |
56 |
384.564 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-6-E |
Carboxylesterase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
3 |
0.52 |
Binding ≤ 10μM
|
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
4.70 |
9.39 |
-12.25 |
0 |
4 |
0 |
56 |
308.381 |
8 |
↓
|
Lo
Low (pH 4.5-6)
|
4.70 |
9.65 |
-40.64 |
1 |
4 |
1 |
57 |
309.389 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-2-E |
Carboxylesterase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
4800 |
0.32 |
Binding ≤ 10μM
|
FAAH1-2-E |
Anandamide Amidohydrolase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
82 |
0.43 |
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)
|
8.36 |
14.67 |
-3.83 |
0 |
1 |
0 |
17 |
334.466 |
16 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
63 |
0.46 |
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)
|
6.79 |
0.14 |
-9.28 |
1 |
3 |
0 |
38 |
295.382 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
14 |
0.35 |
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)
|
5.49 |
10.45 |
-19.34 |
3 |
5 |
0 |
81 |
416.521 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
34 |
0.40 |
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)
|
3.91 |
9.81 |
-14.4 |
1 |
6 |
0 |
61 |
365.462 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-5-E |
Anandamide Amidohydrolase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
18 |
0.33 |
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)
|
5.55 |
9.29 |
-21.84 |
1 |
6 |
0 |
79 |
497.667 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
8330 |
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)
|
4.88 |
8.42 |
-13.97 |
1 |
7 |
0 |
71 |
449.458 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-7-E |
Anandamide Amidohydrolase (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
2 |
0.53 |
Binding ≤ 10μM
|
MGLL-2-E |
Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
55 |
0.44 |
Binding ≤ 10μM
|
Z80420-2-O |
RBL-2H3 (Basophilic Leukemia Cells) (cluster #2 Of 2), Other |
Other |
15 |
0.48 |
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)
|
3.08 |
9.01 |
-7.88 |
0 |
6 |
0 |
64 |
307.357 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
500 |
0.34 |
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)
|
3.06 |
7.56 |
-15.07 |
1 |
5 |
0 |
48 |
346.434 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.06 |
9.88 |
-51.62 |
2 |
5 |
1 |
50 |
347.442 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
3.06 |
7.92 |
-39.29 |
2 |
5 |
1 |
50 |
347.442 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
16 |
0.42 |
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)
|
4.25 |
10.72 |
-14.35 |
1 |
4 |
0 |
45 |
345.446 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.25 |
11.13 |
-45.81 |
2 |
4 |
1 |
46 |
346.454 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
2180 |
0.29 |
Binding ≤ 10μM
|
MGLL-5-E |
Monoglyceride Lipase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
140 |
0.36 |
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)
|
6.64 |
15.22 |
-8.41 |
0 |
3 |
0 |
39 |
369.549 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-6-E |
Anandamide Amidohydrolase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
8320 |
0.40 |
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)
|
-0.20 |
4.27 |
-14.8 |
0 |
6 |
0 |
78 |
248.238 |
5 |
↓
|
|
|
Analogs
-
1591996
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-7-E |
Anandamide Amidohydrolase (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
5890 |
0.39 |
Binding ≤ 10μM
|
MGLL-2-E |
Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
1620 |
0.43 |
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)
|
2.86 |
1.87 |
-10.34 |
0 |
3 |
0 |
39 |
249.269 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
78 |
0.38 |
Binding ≤ 10μM
|
MGLL-2-E |
Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
20 |
0.41 |
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)
|
2.75 |
-0.8 |
-11.72 |
1 |
8 |
0 |
95 |
355.35 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABHD6-1-E |
Monoacylglycerol Lipase ABHD6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3270 |
0.20 |
Binding ≤ 10μM
|
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4690 |
0.20 |
Binding ≤ 10μM
|
MGLL-2-E |
Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
6 |
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)
|
4.07 |
9.64 |
-19.81 |
1 |
11 |
0 |
133 |
520.494 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
1300 |
0.34 |
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)
|
4.88 |
9.18 |
-11.42 |
1 |
4 |
0 |
48 |
323.323 |
5 |
↓
|
|
|
Analogs
-
13112023
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
290 |
0.46 |
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)
|
3.14 |
6.52 |
-12.37 |
1 |
5 |
0 |
60 |
270.288 |
5 |
↓
|
|
|
|
|
|
|
Analogs
-
36880181
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
324 |
0.45 |
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)
|
6.20 |
-0.28 |
-8.48 |
1 |
3 |
0 |
38 |
269.344 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-1-E |
Anandamide Amidohydrolase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
5754 |
0.33 |
Binding ≤ 10μM
|
MGLL-2-E |
Monoglyceride Lipase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
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)
|
5.32 |
9.69 |
-7.11 |
1 |
3 |
0 |
38 |
295.382 |
4 |
↓
|
|
|
Analogs
-
33822153
-
-
4529321
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 18 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FAAH1-4-E |
Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
6000 |
0.37 |
Binding ≤ 10μM
|
FABP4-2-E |
Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
185 |
0.47 |
Binding ≤ 10μM
|
FABP5-2-E |
Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
248 |
0.46 |
Binding ≤ 10μM
|
FABPL-1-E |
Fatty Acid-binding Protein, Liver (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
900 |
0.42 |
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)
|
7.58 |
13.34 |
-45.08 |
0 |
2 |
-1 |
40 |
281.46 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EST1-5-E |
Carboxylesterase (cluster #5 Of 7), Eukaryotic |
Eukaryotes |
6 |
0.72 |
Binding ≤ 10μM
|
EST2-2-E |
Carboxylesterase 2 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
9 |
0.70 |
Binding ≤ 10μM
|
FAAH1-4-E |
Anandamide Amidohydrolase (cluster #4 Of 7), Eukaryotic |
Eukaryotes |
300 |
0.57 |
Binding ≤ 10μM
|
Q9GPG0-1-E |
Juvenile Hormone Esterase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
22 |
0.67 |
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)
|
4.39 |
9.25 |
-5.09 |
0 |
1 |
0 |
17 |
256.333 |
10 |
↓
|
|