|
Analogs
-
34932708
-
Draw
Identity
99%
90%
80%
70%
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Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
52 |
0.36 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2407 |
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)
|
5.52 |
11.55 |
-8.54 |
1 |
4 |
0 |
36 |
377.532 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
5.52 |
13.13 |
-42.47 |
2 |
4 |
1 |
37 |
378.54 |
4 |
↓
|
|
|
Analogs
-
39967475
-
-
39967476
-
-
4324373
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
239 |
0.36 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2833 |
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)
|
5.05 |
10.38 |
-8.44 |
1 |
4 |
0 |
36 |
351.494 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
41 |
0.45 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
80 |
0.43 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6 |
0.50 |
Binding ≤ 10μM |
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.45 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
11 |
0.48 |
Functional ≤ 10μM
|
TRPA1-3-E |
Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
230 |
0.40 |
Functional ≤ 10μM |
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
4 |
0.51 |
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)
|
6.69 |
1.18 |
-5.02 |
1 |
2 |
0 |
29 |
314.469 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
106 |
0.35 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1866 |
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)
|
5.51 |
13.66 |
-12.31 |
1 |
3 |
0 |
19 |
393.6 |
6 |
↓
|
|
|
Analogs
-
40037800
-
Draw
Identity
99%
90%
80%
70%
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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245
Vendors
And 10 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 |
164 |
0.35 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3050 |
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)
|
5.02 |
12.14 |
-7.73 |
0 |
3 |
0 |
24 |
362.517 |
4 |
↓
|
|
|
Analogs
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)
|
6.28 |
10.22 |
-11.61 |
2 |
6 |
0 |
80 |
541.866 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 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)
|
5.22 |
12.29 |
-7.95 |
1 |
5 |
0 |
50 |
463.796 |
4 |
↓
|
|
|
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 |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
48 |
0.34 |
Binding ≤ 10μM |
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
46 |
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)
|
5.12 |
9.14 |
-26.55 |
0 |
5 |
0 |
76 |
453.36 |
9 |
↓
|
|
|
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
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
33 |
0.36 |
Binding ≤ 10μM |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
81 |
0.34 |
Binding ≤ 10μM |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
0.36 |
Binding ≤ 10μM |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
81 |
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)
|
7.80 |
16.62 |
-11.55 |
0 |
2 |
0 |
22 |
383.535 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
33 |
0.36 |
Binding ≤ 10μM |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
72 |
0.34 |
Binding ≤ 10μM |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
0.36 |
Binding ≤ 10μM |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
72 |
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)
|
7.80 |
16.62 |
-11.54 |
0 |
2 |
0 |
22 |
383.535 |
7 |
↓
|
|
|
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
-
13559250
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.35 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.35 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.35 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7943 |
0.22 |
Binding ≤ 10μM
|
CNR1-2-E |
Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
20 |
0.34 |
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)
|
5.74 |
12.98 |
-20.52 |
1 |
6 |
0 |
74 |
487.412 |
6 |
↓
|
Ref
Reference (pH 7)
|
5.74 |
13.18 |
-11.82 |
1 |
6 |
0 |
74 |
487.412 |
6 |
↓
|
|
|
Analogs
-
3964747
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.35 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
894 |
0.26 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7943 |
0.22 |
Binding ≤ 10μM
|
CNR1-2-E |
Cannabinoid CB1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
20 |
0.34 |
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)
|
5.74 |
12.99 |
-20.16 |
1 |
6 |
0 |
74 |
487.412 |
6 |
↓
|
Ref
Reference (pH 7)
|
5.74 |
13.19 |
-11.85 |
1 |
6 |
0 |
74 |
487.412 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
270 |
0.44 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1 |
0.60 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.60 |
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)
|
3.59 |
6.91 |
-9.25 |
0 |
4 |
0 |
44 |
310.463 |
4 |
↓
|
Ref
Reference (pH 7)
|
3.59 |
7.8 |
-12.22 |
0 |
4 |
0 |
44 |
310.463 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3924 |
0.24 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
36 |
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)
|
3.33 |
7.4 |
-14.78 |
2 |
8 |
0 |
99 |
438.48 |
9 |
↓
|
|
|
Analogs
-
13463776
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
154 |
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)
|
5.44 |
11.54 |
-10.05 |
1 |
5 |
0 |
48 |
467.706 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
840 |
0.29 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
77 |
0.34 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7200 |
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)
|
4.82 |
9.95 |
-9.6 |
0 |
5 |
0 |
44 |
504.368 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
17 |
0.44 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
89 |
0.39 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
29 |
0.42 |
Functional ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
24 |
0.43 |
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)
|
5.46 |
13.06 |
-16.46 |
0 |
3 |
0 |
31 |
335.447 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
179 |
0.39 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
570 |
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)
|
5.87 |
14.41 |
-14.59 |
0 |
2 |
0 |
22 |
319.448 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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)
|
4.72 |
11.14 |
-12.66 |
0 |
5 |
0 |
44 |
426.516 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
11 |
0.45 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
33 |
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)
|
5.43 |
13.13 |
-15.54 |
0 |
3 |
0 |
31 |
335.447 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
389 |
0.37 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
499 |
0.37 |
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 |
14.26 |
-14.7 |
0 |
2 |
0 |
22 |
339.866 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
38 |
0.43 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
106 |
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)
|
6.08 |
14.25 |
-14.8 |
0 |
2 |
0 |
22 |
339.866 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1064 |
0.33 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
445 |
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)
|
5.48 |
13.06 |
-16.17 |
0 |
3 |
0 |
31 |
335.447 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.48 |
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)
|
6.06 |
14.17 |
-14.03 |
0 |
2 |
0 |
22 |
339.866 |
7 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
363 |
0.30 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), 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)
|
4.66 |
12.51 |
-10.06 |
1 |
5 |
0 |
50 |
441.362 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.39 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
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)
|
7.20 |
16.42 |
-12.16 |
0 |
2 |
0 |
22 |
385.482 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
16 |
0.38 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.39 |
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)
|
7.22 |
16.31 |
-10.67 |
0 |
2 |
0 |
22 |
385.482 |
7 |
↓
|
|
|
Analogs
-
34326985
-
-
34326988
-
-
34326990
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 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)
|
6.52 |
14.96 |
-18.07 |
1 |
5 |
0 |
75 |
515.963 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.35 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
91 |
0.34 |
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)
|
4.67 |
-1.01 |
-12.65 |
2 |
6 |
0 |
76 |
449.26 |
6 |
↓
|
|
|
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 |
5 |
0.40 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
13 |
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)
|
7.36 |
11.96 |
-10.7 |
2 |
4 |
0 |
59 |
403.607 |
17 |
↓
|
|
|
Analogs
-
19721132
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
340 |
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)
|
4.92 |
7.48 |
-17.21 |
0 |
4 |
0 |
51 |
324.471 |
3 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
15 |
0.39 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
98 |
0.35 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.41 |
Functional ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
28 |
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)
|
7.66 |
15.02 |
-9.44 |
0 |
2 |
0 |
26 |
368.476 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3 |
0.41 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.41 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.43 |
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)
|
4.36 |
9.43 |
-20.97 |
0 |
6 |
0 |
77 |
410.495 |
5 |
↓
|
|
|
|
|
|
|
|
|
Analogs
-
9673207
-
-
20115828
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
97 |
0.29 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
9900 |
0.21 |
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)
|
4.77 |
9.1 |
-11.81 |
1 |
7 |
0 |
89 |
484.618 |
7 |
↓
|
|
|
Analogs
-
20115828
-
-
9673206
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
97 |
0.29 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
9900 |
0.21 |
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)
|
4.77 |
9.13 |
-11.72 |
1 |
7 |
0 |
89 |
484.618 |
7 |
↓
|
|
|
Analogs
-
9673206
-
-
9673207
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
97 |
0.29 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
9900 |
0.21 |
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)
|
4.77 |
9.11 |
-11.68 |
1 |
7 |
0 |
89 |
484.618 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
91 |
0.33 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
25 |
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)
|
3.60 |
6.71 |
-16.11 |
1 |
6 |
0 |
76 |
432.586 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
570 |
0.30 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
48 |
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)
|
3.59 |
5.8 |
-16.89 |
1 |
6 |
0 |
76 |
418.559 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
955 |
0.32 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.45 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
811 |
0.33 |
Functional ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.47 |
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)
|
3.55 |
9.76 |
-11.99 |
0 |
4 |
0 |
34 |
354.494 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
48 |
0.45 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
179 |
0.41 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
39 |
0.45 |
Binding ≤ 10μM
|
CNR2-3-E |
Cannabinoid CB2 Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
179 |
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)
|
7.65 |
10.07 |
-4.68 |
1 |
2 |
0 |
29 |
314.469 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
12 |
0.44 |
Binding ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
CNR1-1-E |
Cannabinoid CB1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.47 |
Functional ≤ 10μM
|
CNR2-1-E |
Cannabinoid CB2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
4.43 |
11.92 |
-11.91 |
0 |
3 |
0 |
31 |
339.479 |
4 |
↓
|
|
|
|