|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OXYR-1-E |
Oxytocin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.25 |
Binding ≤ 10μM
|
V1AR-1-E |
Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V1BR-1-E |
Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V2R-1-E |
Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.19 |
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)
|
2.57 |
8.35 |
-56.27 |
3 |
8 |
1 |
117 |
578.821 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
7.09 |
-24.43 |
2 |
8 |
0 |
113 |
577.813 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OXYR-1-E |
Oxytocin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.25 |
Binding ≤ 10μM
|
V1AR-1-E |
Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V1BR-1-E |
Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V2R-1-E |
Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.19 |
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)
|
2.57 |
8.31 |
-57.6 |
3 |
8 |
1 |
117 |
578.821 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
6.95 |
-23.57 |
2 |
8 |
0 |
113 |
577.813 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OXYR-1-E |
Oxytocin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.25 |
Binding ≤ 10μM
|
V1AR-1-E |
Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V1BR-1-E |
Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V2R-1-E |
Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.19 |
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)
|
2.57 |
8.3 |
-60.33 |
3 |
8 |
1 |
117 |
578.821 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
7.09 |
-29.72 |
2 |
8 |
0 |
113 |
577.813 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OXYR-1-E |
Oxytocin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
100 |
0.25 |
Binding ≤ 10μM
|
V1AR-1-E |
Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V1BR-1-E |
Vasopressin V1b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.19 |
Binding ≤ 10μM
|
V2R-1-E |
Vasopressin V2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5500 |
0.19 |
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)
|
2.57 |
8.16 |
-54.18 |
3 |
8 |
1 |
117 |
578.821 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.57 |
6.78 |
-24.25 |
2 |
8 |
0 |
113 |
577.813 |
6 |
↓
|
|