|
Analogs
-
8384117
-
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)
|
3.39 |
4.14 |
-19.42 |
0 |
12 |
0 |
166 |
473.419 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
500 |
0.33 |
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)
|
2.46 |
6.62 |
-16.17 |
1 |
7 |
0 |
116 |
377.381 |
4 |
↓
|
|
|
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)
|
3.60 |
7.25 |
-13.48 |
1 |
6 |
0 |
92 |
420.368 |
5 |
↓
|
|
|
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)
|
3.87 |
6.85 |
-12.42 |
1 |
5 |
0 |
68 |
395.358 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
9300 |
0.23 |
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)
|
4.10 |
7.98 |
-14.31 |
1 |
7 |
0 |
95 |
453.394 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
16 |
0.35 |
Functional ≤ 10μM |
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
9800 |
0.23 |
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)
|
4.02 |
7.5 |
-14.38 |
1 |
7 |
0 |
95 |
453.394 |
7 |
↓
|
|
|
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)
|
4.74 |
7.87 |
-11.28 |
1 |
5 |
0 |
68 |
463.355 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
720 |
0.32 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
720 |
0.32 |
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)
|
3.82 |
7.09 |
-13.55 |
1 |
5 |
0 |
83 |
390.342 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
800 |
0.30 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
800 |
0.30 |
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)
|
4.19 |
7.9 |
-12.59 |
1 |
5 |
0 |
83 |
404.369 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.30 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
350 |
0.30 |
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)
|
3.98 |
7.89 |
-13.95 |
1 |
6 |
0 |
92 |
434.395 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
730 |
0.30 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
730 |
0.30 |
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)
|
3.80 |
6.6 |
-12.88 |
1 |
6 |
0 |
92 |
420.368 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1800 |
0.26 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
1800 |
0.26 |
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)
|
3.39 |
6.92 |
-14.42 |
1 |
7 |
0 |
101 |
450.394 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
270 |
0.31 |
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)
|
3.81 |
8.05 |
-14.74 |
1 |
8 |
0 |
114 |
440.355 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.32 |
Functional ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ERR1_HUMAN |
P11474
|
Estrogen-related Receptor Alpha, Human |
1300 |
0.32 |
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)
|
3.38 |
6.6 |
-12.81 |
1 |
6 |
0 |
92 |
386.816 |
4 |
↓
|
|