|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
863 |
0.42 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
966 |
0.42 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
966 |
0.42 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3150 |
0.39 |
Binding ≤ 10μM
|
CHLE-1-E |
Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
6900 |
0.36 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
25 |
0.53 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5900 |
0.37 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.40 |
Binding ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
77 |
0.50 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.52 |
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)
|
2.65 |
2.03 |
-10.35 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
2.85 |
-56.02 |
2 |
5 |
-1 |
94 |
269.232 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1200 |
0.36 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
3000 |
0.34 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
1720 |
0.35 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1413 |
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)
|
2.79 |
3.67 |
-13.11 |
2 |
6 |
0 |
89 |
314.293 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
2.79 |
4.74 |
-60.62 |
1 |
6 |
-1 |
92 |
313.285 |
3 |
↓
|
|
|
Analogs
-
3651042
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 69 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-3-E |
Serotonin 1a (5-HT1a) Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.90 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
680 |
0.66 |
Binding ≤ 10μM
|
5HT3A-4-E |
Serotonin 3a (5-HT3a) Receptor (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3B-1-E |
Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
87 |
0.76 |
Binding ≤ 10μM |
5HT3C-1-E |
Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3D-1-E |
Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT3E-1-E |
Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
120 |
0.75 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
37 |
0.80 |
Binding ≤ 10μM |
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
250 |
0.71 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
93 |
0.76 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
79 |
0.76 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9690 |
0.54 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
523 |
0.68 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
740 |
0.66 |
Binding ≤ 10μM
|
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10 |
0.86 |
Functional ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Functional ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5 |
0.89 |
Functional ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.87 |
Functional ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.77 |
Functional ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Functional ≤ 10μM
|
5HT2C-1-E |
5-hydroxytryptamine Receptor 2C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
25 |
0.82 |
Functional ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
500 |
0.68 |
Functional ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.90 |
Functional ≤ 10μM |
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
15 |
0.84 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50588-4-O |
Canis Familiaris (cluster #4 Of 7), Other |
Other |
210 |
0.72 |
Functional ≤ 10μM
|
Z50592-1-O |
Oryctolagus Cuniculus (cluster #1 Of 8), Other |
Other |
300 |
0.70 |
Functional ≤ 10μM
|
Z50597-10-O |
Rattus Norvegicus (cluster #10 Of 12), Other |
Other |
919 |
0.65 |
Functional ≤ 10μM
|
Z80334-1-O |
NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other |
Other |
298 |
0.70 |
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)
|
0.57 |
0.5 |
-47.88 |
5 |
3 |
1 |
64 |
177.227 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
27 |
0.50 |
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)
|
3.58 |
3.08 |
-43.04 |
1 |
5 |
-1 |
78 |
343.16 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
3.12 |
4.19 |
-11.7 |
2 |
5 |
0 |
75 |
344.168 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.25 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
4030 |
0.27 |
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)
|
3.92 |
8.39 |
-18.39 |
2 |
7 |
0 |
89 |
371.4 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
5240 |
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)
|
6.20 |
2.68 |
-8.37 |
0 |
2 |
0 |
30 |
333.214 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
8280 |
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)
|
4.70 |
10.65 |
-12.58 |
0 |
4 |
0 |
53 |
318.328 |
3 |
↓
|
|
|
Analogs
-
6488320
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1300 |
0.48 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2000 |
0.47 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3000 |
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)
|
2.49 |
0.07 |
-11 |
1 |
3 |
0 |
46 |
222.247 |
1 |
↓
|
|
|
Analogs
-
5647151
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
430 |
0.50 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
550 |
0.49 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
8800 |
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)
|
2.54 |
6.51 |
-18.5 |
1 |
3 |
0 |
46 |
236.274 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.00 |
6.19 |
-48.83 |
0 |
3 |
-1 |
49 |
235.266 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
670 |
0.48 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
450 |
0.49 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
2100 |
0.44 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.39 |
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)
|
3.51 |
7.4 |
-8.26 |
1 |
3 |
0 |
46 |
256.692 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.97 |
6.02 |
-41.85 |
0 |
3 |
-1 |
49 |
255.684 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
770 |
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)
|
4.46 |
0.11 |
-14.92 |
1 |
4 |
0 |
54 |
359.816 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 29 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-4-E |
Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2360 |
0.28 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1500 |
0.29 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
106 |
0.35 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
97 |
0.35 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
97 |
0.35 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
8300 |
0.25 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1585 |
0.29 |
Binding ≤ 10μM
|
MT3-1-E |
Metallothionein-3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.40 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
S22A1-1-E |
Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9900 |
0.25 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
1 |
0.45 |
Binding ≤ 10μM
|
Z50597-5-O |
Rattus Norvegicus (cluster #5 Of 5), Other |
Other |
3000 |
0.28 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.26 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
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)
|
1.91 |
7.64 |
-36.73 |
3 |
9 |
1 |
108 |
384.416 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.91 |
7.26 |
-15.54 |
2 |
9 |
0 |
107 |
383.408 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
20 |
0.49 |
Binding ≤ 10μM
|
AA3R-1-E |
Adenosine A3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
125 |
0.44 |
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)
|
2.83 |
1.76 |
-45.62 |
1 |
6 |
-1 |
87 |
294.29 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
2.37 |
2.88 |
-13.16 |
2 |
6 |
0 |
84 |
295.298 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
203 |
0.47 |
Binding ≤ 10μM |
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8600 |
0.35 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
31 |
0.53 |
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)
|
2.40 |
7.17 |
-15.95 |
1 |
4 |
0 |
51 |
261.284 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.30 |
5.1 |
-62.41 |
0 |
4 |
-1 |
54 |
260.276 |
1 |
↓
|
|