|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
204 |
0.41 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
23 |
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)
|
4.06 |
11.67 |
-45.47 |
2 |
2 |
1 |
22 |
329.826 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
211 |
0.42 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
211 |
0.42 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
211 |
0.42 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
110 |
0.44 |
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)
|
1.85 |
7.28 |
-10.58 |
1 |
3 |
0 |
32 |
295.361 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
1.85 |
7.71 |
-40.77 |
2 |
3 |
1 |
33 |
296.369 |
3 |
↓
|
|
|
Analogs
-
38438731
-
-
5298
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 28 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)
|
1.94 |
5.88 |
-44.25 |
3 |
5 |
1 |
59 |
288.371 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
NMDZ1-2-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
5 |
0.45 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
500 |
0.34 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
2600 |
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)
|
3.86 |
-0.88 |
-48.04 |
3 |
4 |
1 |
53 |
346.454 |
3 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Popular Name:
(+-)-1,6-Dimethyl-9-oxaergoline ethanedioate (1:1); (6aRS,10aRS)-4,6,6a,8,9,10a-Hexahydro-4,7-dimethyl-7H-indolo(3,4-gh)(1,4)benzoxazine oxalate; 9-Oxaergoline, 1,6-dimethyl-, (+-), ethanedioate (1:1); LS-99391
(+-)-1,6-Dimethyl-9-oxaergoline …
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Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4800 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.42 |
Binding ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.42 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.42 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
4500 |
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)
|
1.97 |
5.4 |
-7.97 |
0 |
3 |
0 |
17 |
242.322 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.97 |
7.79 |
-41.39 |
1 |
3 |
1 |
19 |
243.33 |
0 |
↓
|
|
|
Analogs
-
8830624
-
-
33884202
-
-
1909
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 17 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)
|
3.97 |
11.27 |
-39.66 |
2 |
2 |
1 |
20 |
315.506 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
3.97 |
9.08 |
-5.67 |
1 |
2 |
0 |
19 |
314.498 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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 |
1400 |
0.36 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
380 |
0.39 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
240 |
0.40 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
240 |
0.40 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
240 |
0.40 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2800 |
0.34 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.32 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.51 |
Binding ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
16 |
0.47 |
Functional ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
4700 |
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)
|
3.50 |
8.12 |
-8.75 |
0 |
4 |
0 |
24 |
326.831 |
3 |
↓
|
|
|
Analogs
-
44512272
-
-
44512280
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6700 |
0.43 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
570 |
0.51 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
5500 |
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)
|
3.04 |
0.66 |
-35.2 |
2 |
2 |
1 |
20 |
229.347 |
2 |
↓
|
|
|
Analogs
-
7049
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
73 |
0.67 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2333 |
0.53 |
Binding ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
35 |
0.70 |
Functional ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
9 |
0.75 |
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)
|
0.91 |
-2.89 |
-50.86 |
3 |
4 |
1 |
54 |
204.253 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2459 |
0.56 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
355 |
0.64 |
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)
|
1.26 |
-1.1 |
-54.93 |
2 |
3 |
1 |
34 |
188.254 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
900 |
0.37 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5500 |
0.32 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8300 |
0.31 |
Binding ≤ 10μM
|
DRD4-4-E |
Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
7 |
0.50 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
6300 |
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 |
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 28 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
140 |
0.64 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.78 |
Binding ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.77 |
Binding ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
200 |
0.63 |
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)
|
1.89 |
6.09 |
-42.54 |
3 |
2 |
1 |
32 |
199.277 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
110 |
0.41 |
Binding ≤ 10μM |
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
652 |
0.36 |
Binding ≤ 10μM |
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
12 |
0.46 |
Binding ≤ 10μM |
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
5 |
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)
|
4.12 |
9.17 |
-43.44 |
3 |
3 |
1 |
40 |
386.313 |
3 |
↓
|
Hi
High (pH 8-9.5)
|
4.12 |
6.89 |
-8.82 |
2 |
3 |
0 |
39 |
385.305 |
3 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
20 |
0.49 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
20 |
0.49 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
20 |
0.49 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
11 |
0.51 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
11 |
0.51 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
11 |
0.51 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
60 |
0.46 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
40 |
0.47 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
108 |
0.44 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
0.46 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
19 |
0.49 |
Functional ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
13 |
0.50 |
Functional ≤ 10μM
|
DRD2-23-E |
Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic |
Eukaryotes |
6 |
0.52 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
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)
|
4.49 |
11.37 |
-41.4 |
2 |
2 |
1 |
20 |
291.418 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
4.49 |
8.65 |
-4.88 |
1 |
2 |
0 |
19 |
290.41 |
0 |
↓
|
|