|
Analogs
-
36215449
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
14 |
0.52 |
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)
|
3.44 |
7.76 |
-38.92 |
2 |
2 |
1 |
25 |
286.439 |
1 |
↓
|
|
|
Analogs
-
36215446
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
14 |
0.52 |
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)
|
3.44 |
7.72 |
-39.82 |
2 |
2 |
1 |
25 |
286.439 |
1 |
↓
|
|
|
|
|
Analogs
-
60219709
-
Draw
Identity
99%
90%
80%
70%
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)
|
8.23 |
19.14 |
-40.44 |
2 |
3 |
1 |
37 |
513.79 |
9 |
↓
|
|
|
Analogs
-
60219705
-
Draw
Identity
99%
90%
80%
70%
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)
|
8.23 |
18.95 |
-41.8 |
2 |
3 |
1 |
37 |
513.79 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD_HUMAN |
P41143
|
Delta Opioid Receptor, Human |
0.27 |
0.56 |
Binding ≤ 1μM
|
OPRK_HUMAN |
P41145
|
Kappa Opioid Receptor, Human |
0.15 |
0.57 |
Binding ≤ 1μM
|
OPRK_CAVPO |
P41144
|
Kappa Opioid Receptor, Guinea Pig |
0.15 |
0.57 |
Binding ≤ 1μM
|
OPRM_HUMAN |
P35372
|
Mu Opioid Receptor, Human |
0.1 |
0.58 |
Binding ≤ 1μM
|
OPRM_CAVPO |
P97266
|
Mu Opioid Receptor, Guinea Pig |
0.1 |
0.58 |
Binding ≤ 1μM
|
OPRD_HUMAN |
P41143
|
Delta Opioid Receptor, Human |
0.27 |
0.56 |
Binding ≤ 10μM
|
OPRK_HUMAN |
P41145
|
Kappa Opioid Receptor, Human |
0.15 |
0.57 |
Binding ≤ 10μM
|
OPRK_CAVPO |
P41144
|
Kappa Opioid Receptor, Guinea Pig |
0.15 |
0.57 |
Binding ≤ 10μM
|
OPRM_CAVPO |
P97266
|
Mu Opioid Receptor, Guinea Pig |
0.1 |
0.58 |
Binding ≤ 10μM
|
OPRM_HUMAN |
P35372
|
Mu Opioid Receptor, Human |
0.1 |
0.58 |
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)
|
3.77 |
7.81 |
-36.23 |
2 |
3 |
1 |
34 |
328.476 |
2 |
↓
|
|
|
Analogs
-
34326040
-
Draw
Identity
99%
90%
80%
70%
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)
|
4.27 |
8.76 |
-39.51 |
2 |
2 |
1 |
25 |
298.45 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
55 |
0.44 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
60 |
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)
|
4.44 |
9.45 |
-40.72 |
2 |
2 |
1 |
25 |
312.477 |
2 |
↓
|
|
|
Analogs
-
38228239
-
Draw
Identity
99%
90%
80%
70%
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)
|
7.08 |
18.68 |
-81.56 |
1 |
5 |
0 |
71 |
495.704 |
13 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.19 |
9.92 |
-45.07 |
2 |
2 |
1 |
25 |
340.531 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.19 |
10.33 |
-41.65 |
2 |
2 |
1 |
25 |
340.531 |
3 |
↓
|
|
|
Analogs
-
4394164
-
Draw
Identity
99%
90%
80%
70%
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)
|
5.29 |
10.11 |
-41.85 |
3 |
4 |
1 |
57 |
423.552 |
5 |
↓
|
|
|
|
|
Analogs
-
38601926
-
-
17933
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.98 |
9.96 |
-37.04 |
1 |
2 |
1 |
8 |
285.455 |
1 |
↓
|
|
|
Analogs
-
38601989
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.32 |
7.92 |
-9.53 |
0 |
3 |
0 |
30 |
285.387 |
1 |
↓
|
|
|
Analogs
-
38601988
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.32 |
7.63 |
-9.59 |
0 |
3 |
0 |
30 |
285.387 |
1 |
↓
|
|