|
Analogs
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
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Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
110 |
0.54 |
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)
|
2.17 |
4.84 |
-16.24 |
0 |
5 |
0 |
74 |
268.29 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
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Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
560 |
0.40 |
Binding ≤ 10μM |
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.57 |
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)
|
4.84 |
3.29 |
-14.11 |
0 |
3 |
0 |
39 |
294.35 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
10000 |
0.50 |
Binding ≤ 10μM |
DHB3-2-E |
Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
210 |
0.67 |
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)
|
2.26 |
0.82 |
-12.72 |
1 |
3 |
0 |
50 |
190.198 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
2.21 |
-2.72 |
-6.66 |
1 |
3 |
0 |
37 |
200.241 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT2A-2-E |
Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7790 |
0.45 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9340 |
0.44 |
Binding ≤ 10μM
|
5HT6R-2-E |
Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1480 |
0.51 |
Binding ≤ 10μM
|
5HT7R-2-E |
Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5500 |
0.46 |
Binding ≤ 10μM
|
ADA2A-4-E |
Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2540 |
0.49 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1130 |
0.52 |
Binding ≤ 10μM
|
ADA2C-4-E |
Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
810 |
0.53 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5 |
0.73 |
Binding ≤ 10μM
|
AOFB-6-E |
Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
49 |
0.64 |
Binding ≤ 10μM
|
DYR1A-1-E |
Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.62 |
Binding ≤ 10μM
|
DYRK2-1-E |
Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
900 |
0.53 |
Binding ≤ 10μM
|
DYRK3-1-E |
Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
800 |
0.53 |
Binding ≤ 10μM
|
KC1D-1-E |
Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1500 |
0.51 |
Binding ≤ 10μM
|
NISCH-3-E |
Nischarin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
49 |
0.64 |
Binding ≤ 10μM
|
PIM3-1-E |
Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4300 |
0.47 |
Binding ≤ 10μM
|
SC6A2-2-E |
Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3260 |
0.48 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
50 |
0.64 |
Functional ≤ 10μM
|
Z50607-3-O |
Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other |
Other |
520 |
0.55 |
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)
|
2.63 |
5.25 |
-32.65 |
2 |
3 |
1 |
39 |
213.26 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.63 |
4.83 |
-7.3 |
1 |
3 |
0 |
38 |
212.252 |
1 |
↓
|
|
|
Analogs
-
34584900
-
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
71 |
0.67 |
Binding ≤ 10μM |
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.84 |
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)
|
2.80 |
2.86 |
-13.02 |
0 |
3 |
0 |
39 |
204.225 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
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Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
12 |
0.50 |
Binding ≤ 10μM |
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.57 |
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)
|
5.07 |
2.82 |
-14.72 |
0 |
3 |
0 |
39 |
314.768 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244
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Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
13 |
0.50 |
Binding ≤ 10μM |
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
0 |
0.00 |
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)
|
4.56 |
3.71 |
-15.44 |
0 |
3 |
0 |
39 |
298.313 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 45 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3420 |
0.59 |
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)
|
1.04 |
5.33 |
-11.94 |
1 |
3 |
0 |
38 |
192.243 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
1.77 |
4.9 |
-38.37 |
0 |
3 |
-1 |
35 |
191.235 |
0 |
↓
|
|
|
Analogs
-
5393803
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1 |
0.74 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
4 |
0.69 |
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)
|
2.22 |
5.18 |
-8.09 |
1 |
3 |
0 |
26 |
228.295 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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)
|
3.78 |
9.6 |
-63.44 |
2 |
4 |
1 |
56 |
330.791 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
300 |
0.54 |
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)
|
2.77 |
0.38 |
-15.68 |
1 |
3 |
0 |
42 |
225.247 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
600 |
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)
|
4.21 |
0.49 |
-9.9 |
0 |
1 |
0 |
17 |
212.273 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
7586 |
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)
|
5.34 |
8.77 |
-9.71 |
1 |
4 |
0 |
50 |
301.415 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
4.41 |
8.95 |
-26.6 |
2 |
4 |
1 |
48 |
302.423 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ACES-1-E |
Acetylcholinesterase (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
3390 |
0.35 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1120 |
0.38 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3 |
0.54 |
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)
|
5.05 |
2.82 |
-14.8 |
0 |
3 |
0 |
39 |
314.768 |
3 |
↓
|
|
|
Analogs
-
490845
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDH2-1-E |
Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
80 |
0.47 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
300 |
0.43 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
300 |
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)
|
3.47 |
0.47 |
-11.71 |
1 |
4 |
0 |
59 |
282.295 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDH2-1-E |
Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
260 |
0.40 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
150 |
0.42 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
150 |
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)
|
4.10 |
-0.38 |
-13.13 |
1 |
4 |
0 |
59 |
375.218 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 45 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2600 |
0.41 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7790 |
0.38 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1600 |
0.43 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1600 |
0.43 |
Binding ≤ 10μM
|
CBR1-1-E |
Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
670 |
0.45 |
Binding ≤ 10μM
|
CCNB1-1-E |
G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.38 |
Binding ≤ 10μM
|
CCNB2-1-E |
G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.38 |
Binding ≤ 10μM
|
CCNB3-1-E |
G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.38 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6200 |
0.38 |
Binding ≤ 10μM
|
CDK6-1-E |
Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6000 |
0.38 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2600 |
0.41 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.56 |
Binding ≤ 10μM
|
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GBRA6-6-E |
GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.41 |
Binding ≤ 10μM
|
GSK3A-2-E |
Glycogen Synthase Kinase-3 Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
7200 |
0.38 |
Binding ≤ 10μM
|
GSK3B-7-E |
Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
7200 |
0.38 |
Binding ≤ 10μM
|
Q965D6-1-E |
3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.37 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
840 |
0.45 |
Binding ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
42 |
0.54 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
84 |
0.52 |
ADME/T ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
16 |
0.57 |
ADME/T ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5225 |
0.39 |
ADME/T ≤ 10μM
|
Z104294-2-O |
Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other |
Other |
3100 |
0.41 |
Binding ≤ 10μM
|
Z104301-4-O |
GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other |
Other |
920 |
0.44 |
Binding ≤ 10μM
|
Z50607-3-O |
Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other |
Other |
5000 |
0.39 |
Functional ≤ 10μM |
Z80166-1-O |
HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other |
Other |
3100 |
0.41 |
Functional ≤ 10μM
|
Z80470-1-O |
SGC-7901 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
5800 |
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)
|
2.94 |
3.96 |
-11.62 |
2 |
4 |
0 |
71 |
254.241 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.94 |
4.94 |
-56.85 |
1 |
4 |
-1 |
73 |
253.233 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.20 |
4.26 |
-45.71 |
1 |
4 |
-1 |
73 |
253.233 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5763 |
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)
|
5.11 |
9.47 |
-10.51 |
1 |
4 |
0 |
50 |
315.442 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
5.11 |
9.52 |
-29.15 |
2 |
4 |
1 |
51 |
316.45 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
400 |
0.43 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
400 |
0.43 |
Binding ≤ 10μM
|
CBR1-1-E |
Carbonyl Reductase [NADPH] 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2030 |
0.38 |
Binding ≤ 10μM
|
CP19A-1-E |
Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.53 |
Binding ≤ 10μM
|
DHB2-1-E |
Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9900 |
0.33 |
Binding ≤ 10μM
|
Q965D7-2-E |
Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8000 |
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)
|
2.80 |
3.23 |
-13.43 |
2 |
5 |
0 |
80 |
284.267 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 49 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FABI-1-B |
Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial |
Bacteria |
7050 |
0.34 |
Binding ≤ 10μM
|
NANH-1-B |
Sialidase (cluster #1 Of 1), Bacterial |
Bacteria |
4300 |
0.36 |
Binding ≤ 10μM
|
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1660 |
0.39 |
Binding ≤ 10μM
|
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8900 |
0.34 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
9570 |
0.33 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
CCNB1-1-E |
G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.35 |
Binding ≤ 10μM
|
CCNB2-1-E |
G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.35 |
Binding ≤ 10μM
|
CCNB3-1-E |
G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.35 |
Binding ≤ 10μM
|
CD38-1-E |
Lymphocyte Differentiation Antigen CD38 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8200 |
0.34 |
Binding ≤ 10μM |
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6200 |
0.35 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
800 |
0.41 |
Binding ≤ 10μM
|
GSK3B-7-E |
Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
800 |
0.41 |
Binding ≤ 10μM
|
LGUL-2-E |
Glyoxalase I (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7700 |
0.34 |
Binding ≤ 10μM
|
LOX1-1-E |
Seed Lipoxygenase-1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3200 |
0.37 |
Binding ≤ 10μM
|
NOX4-1-E |
NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
850 |
0.40 |
Binding ≤ 10μM
|
Q965D5-1-E |
Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2100 |
0.38 |
Binding ≤ 10μM
|
Q965D6-1-E |
3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
800 |
0.41 |
Binding ≤ 10μM
|
Q965D7-2-E |
Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.35 |
Binding ≤ 10μM
|
TOP1-1-E |
DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
660 |
0.41 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.38 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1450 |
0.39 |
Functional ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
890 |
0.40 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3370 |
0.36 |
ADME/T ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
56 |
0.48 |
ADME/T ≤ 10μM
|
Z104294-2-O |
Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other |
Other |
3800 |
0.36 |
Binding ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
9600 |
0.33 |
Functional ≤ 10μM
|
Z50607-4-O |
Human Immunodeficiency Virus 1 (cluster #4 Of 10), Other |
Other |
10000 |
0.33 |
Functional ≤ 10μM |
Z50652-3-O |
Influenza A Virus (cluster #3 Of 4), Other |
Other |
6820 |
0.34 |
Functional ≤ 10μM
|
Z80150-2-O |
H9c2 (Cardiomyoblast Cells) (cluster #2 Of 2), Other |
Other |
5530 |
0.35 |
Functional ≤ 10μM
|
Z80418-2-O |
RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other |
Other |
7500 |
0.34 |
Functional ≤ 10μM
|
Z80420-1-O |
RBL-2H3 (Basophilic Leukemia Cells) (cluster #1 Of 2), Other |
Other |
5800 |
0.35 |
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)
|
1.97 |
-0.94 |
-14.61 |
4 |
6 |
0 |
111 |
286.239 |
1 |
↓
|
|
|
Analogs
-
33719654
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5850 |
0.41 |
Binding ≤ 10μM |
AOFB-6-E |
Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
2490 |
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)
|
3.19 |
-0.78 |
-7.45 |
1 |
4 |
0 |
59 |
239.23 |
2 |
↓
|
|
|
Analogs
-
6483511
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
660 |
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)
|
2.78 |
1.14 |
-12.25 |
3 |
6 |
0 |
100 |
274.228 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.78 |
1.9 |
-56.64 |
2 |
6 |
-1 |
103 |
273.22 |
1 |
↓
|
|
|
Analogs
-
4159394
-
-
8804307
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3800 |
0.47 |
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)
|
3.07 |
4.11 |
-10.48 |
1 |
3 |
0 |
50 |
212.204 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
180 |
0.56 |
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)
|
3.60 |
6.25 |
-8.92 |
0 |
3 |
0 |
39 |
226.231 |
1 |
↓
|
|
|
Analogs
-
4954692
-
-
57950
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5300 |
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)
|
3.60 |
6.26 |
-10.83 |
0 |
3 |
0 |
39 |
226.231 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
840 |
0.57 |
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)
|
3.57 |
6.87 |
-9.58 |
0 |
2 |
0 |
30 |
196.205 |
0 |
↓
|
|
|
Analogs
-
4098527
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
8500 |
0.35 |
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)
|
2.55 |
1.14 |
-7.69 |
3 |
6 |
0 |
100 |
274.228 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.55 |
1.95 |
-45.07 |
2 |
6 |
-1 |
103 |
273.22 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.55 |
1.91 |
-49.32 |
2 |
6 |
-1 |
103 |
273.22 |
1 |
↓
|
|
|
Analogs
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)
|
3.23 |
5.46 |
-9.75 |
1 |
3 |
0 |
50 |
238.242 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
3.49 |
5.51 |
-42.73 |
0 |
3 |
-1 |
53 |
237.234 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 48 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 |
3000 |
0.39 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
7580 |
0.36 |
Binding ≤ 10μM
|
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5900 |
0.37 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6670 |
0.36 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1700 |
0.40 |
Binding ≤ 10μM
|
BGLR-1-E |
Beta-glucuronidase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2800 |
0.39 |
Binding ≤ 10μM
|
CCNB1-1-E |
G2/mitotic-specific Cyclin B1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4000 |
0.38 |
Binding ≤ 10μM
|
CCNB2-1-E |
G2/mitotic-specific Cyclin B2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4000 |
0.38 |
Binding ≤ 10μM
|
CCNB3-1-E |
G2/mitotic-specific Cyclin B3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4000 |
0.38 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4000 |
0.38 |
Binding ≤ 10μM
|
CDK6-1-E |
Cyclin-dependent Kinase 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1700 |
0.40 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
900 |
0.42 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
25 |
0.53 |
Binding ≤ 10μM
|
CSK21-2-E |
Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
800 |
0.43 |
Binding ≤ 10μM
|
CSK2B-3-E |
Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
4290 |
0.38 |
Binding ≤ 10μM
|
DHB1-1-E |
Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
710 |
0.43 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
660 |
0.43 |
Binding ≤ 10μM
|
ESR2-4-E |
Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
660 |
0.43 |
Binding ≤ 10μM
|
GBRA1-1-E |
GABA Receptor Alpha-1 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GBRA2-1-E |
GABA Receptor Alpha-2 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GBRA3-1-E |
GABA Receptor Alpha-3 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GBRA4-1-E |
GABA Receptor Alpha-4 Subunit (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GBRA5-1-E |
GABA Receptor Alpha-5 Subunit (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GBRA6-6-E |
GABA Receptor Alpha-6 Subunit (cluster #6 Of 8), Eukaryotic |
Eukaryotes |
3020 |
0.39 |
Binding ≤ 10μM
|
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
GSK3B-7-E |
Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
MRP1-1-E |
Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
NOX4-1-E |
NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1130 |
0.42 |
Binding ≤ 10μM
|
P90584-1-E |
Protein Kinase Pfmrk (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7000 |
0.36 |
Binding ≤ 10μM
|
PGH2-4-E |
Cyclooxygenase-2 (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
8000 |
0.36 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
700 |
0.43 |
Binding ≤ 10μM
|
ANDR-1-E |
Androgen Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5200 |
0.37 |
Functional ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
427 |
0.45 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
795 |
0.43 |
ADME/T ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
64 |
0.50 |
ADME/T ≤ 10μM
|
Z104294-2-O |
Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #2 Of 2), Other |
Other |
1600 |
0.41 |
Binding ≤ 10μM
|
Z104301-4-O |
GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other |
Other |
770 |
0.43 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
3400 |
0.38 |
Functional ≤ 10μM
|
Z50607-3-O |
Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other |
Other |
9000 |
0.35 |
Functional ≤ 10μM |
Z50652-3-O |
Influenza A Virus (cluster #3 Of 4), Other |
Other |
4740 |
0.37 |
Functional ≤ 10μM
|
Z80418-2-O |
RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other |
Other |
7700 |
0.36 |
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 |
1.12 |
-12.82 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.72 |
1.4 |
-45.92 |
2 |
5 |
-1 |
94 |
269.232 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDH2-1-E |
Aldehyde Dehydrogenase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.45 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2400 |
0.44 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
500 |
0.49 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
500 |
0.49 |
Binding ≤ 10μM
|
DHB3-2-E |
Estradiol 17-beta-dehydrogenase 3 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1000 |
0.47 |
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)
|
3.23 |
0.81 |
-10.39 |
1 |
3 |
0 |
50 |
238.242 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1300 |
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)
|
3.30 |
0.02 |
-10.48 |
1 |
3 |
0 |
50 |
212.204 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
8000 |
0.40 |
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)
|
2.27 |
-0.31 |
-19.59 |
3 |
5 |
0 |
91 |
244.202 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
0.71 |
-63.92 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
0.49 |
-49.74 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
|
|
Analogs
-
5732370
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
40 |
0.55 |
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 |
2.87 |
-12.82 |
2 |
5 |
0 |
80 |
258.229 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
3.04 |
3.6 |
-62.57 |
1 |
5 |
-1 |
83 |
257.221 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
900 |
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 |
2.36 |
-13.22 |
0 |
3 |
0 |
39 |
226.231 |
1 |
↓
|
|
|
Analogs
-
6525318
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3800 |
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)
|
2.51 |
0.41 |
-22.85 |
3 |
5 |
0 |
91 |
244.202 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
1.43 |
-69.3 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
2.51 |
1.2 |
-56.3 |
2 |
5 |
-1 |
94 |
243.194 |
0 |
↓
|
|
|
Analogs
-
3894834
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 22 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1100 |
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)
|
3.07 |
-0.29 |
-9.56 |
1 |
3 |
0 |
50 |
212.204 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
2000 |
0.47 |
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)
|
2.02 |
3.6 |
-7.6 |
0 |
4 |
0 |
40 |
235.283 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.02 |
4.52 |
-34.46 |
1 |
4 |
1 |
42 |
236.291 |
3 |
↓
|
|
|
Analogs
-
2149675
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 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 |
5000 |
0.37 |
Binding ≤ 10μM
|
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8800 |
0.35 |
Binding ≤ 10μM
|
ABL1-1-E |
Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
900 |
0.42 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
900 |
0.42 |
Binding ≤ 10μM
|
DHB1-1-E |
Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2210 |
0.40 |
Binding ≤ 10μM
|
EGFR-2-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2600 |
0.39 |
Binding ≤ 10μM
|
ERR1-1-E |
Estrogen-related Receptor Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10 |
0.56 |
Binding ≤ 10μM
|
ERR2-1-E |
Estrogen-related Receptor Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
395 |
0.45 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
990 |
0.42 |
Binding ≤ 10μM
|
ESR2-4-E |
Estrogen Receptor Beta (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
990 |
0.42 |
Binding ≤ 10μM
|
MGA-3-E |
Maltase-glucoamylase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2610 |
0.39 |
Binding ≤ 10μM
|
Q965D7-2-E |
Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7000 |
0.36 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
950 |
0.42 |
Functional ≤ 10μM
|
ESR2-2-E |
Estrogen Receptor Beta (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
956 |
0.42 |
Functional ≤ 10μM
|
ADO-1-E |
Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
340 |
0.45 |
ADME/T ≤ 10μM
|
Z50420-1-O |
Trypanosoma Brucei Brucei (cluster #1 Of 7), Other |
Other |
4200 |
0.38 |
Functional ≤ 10μM
|
Z80030-1-O |
ANN-1 (cluster #1 Of 2), Other |
Other |
8000 |
0.36 |
Functional ≤ 10μM
|
Z80037-1-O |
Balb/MK (cluster #1 Of 1), Other |
Other |
9100 |
0.35 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
1000 |
0.42 |
Functional ≤ 10μM
|
Z81068-1-O |
Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
510 |
0.44 |
Functional ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
956 |
0.42 |
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)
|
2.27 |
1.08 |
-13.3 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
|
|
Analogs
-
6259177
-
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And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
9450 |
0.29 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
860 |
0.35 |
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)
|
2.48 |
7.11 |
-13.51 |
1 |
6 |
0 |
78 |
325.32 |
4 |
↓
|
|
|
Analogs
-
33782817
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
9330 |
0.29 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1 |
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)
|
1.70 |
5.46 |
-18.69 |
1 |
6 |
0 |
93 |
343.36 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
2560 |
0.37 |
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)
|
3.08 |
10.06 |
-20.54 |
0 |
4 |
0 |
57 |
282.295 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
4 |
0.56 |
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)
|
3.08 |
3.24 |
-20.44 |
0 |
4 |
0 |
56 |
286.327 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
235 |
0.46 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
165 |
0.47 |
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)
|
2.31 |
3.23 |
-21 |
0 |
4 |
0 |
56 |
272.3 |
3 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
400 |
0.43 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3870 |
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)
|
3.37 |
10.19 |
-16.81 |
0 |
4 |
0 |
57 |
286.327 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
400 |
0.43 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
3870 |
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)
|
3.37 |
10.2 |
-16.82 |
0 |
4 |
0 |
57 |
286.327 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 81 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-2-B |
Beta-lactamase (cluster #2 Of 6), Bacterial |
Bacteria |
4000 |
0.34 |
Binding ≤ 10μM
|
AMPH-2-B |
Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial |
Bacteria |
4000 |
0.34 |
Binding ≤ 10μM
|
MDH-1-B |
Malate Dehydrogenase (cluster #1 Of 1), Bacterial |
Bacteria |
6000 |
0.33 |
Binding ≤ 10μM
|
NANH-1-B |
Sialidase (cluster #1 Of 1), Bacterial |
Bacteria |
9800 |
0.32 |
Binding ≤ 10μM
|
5NTD-1-E |
5'-nucleotidase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
45 |
0.47 |
Binding ≤ 10μM
|
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2470 |
0.36 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
6990 |
0.33 |
Binding ≤ 10μM
|
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7600 |
0.33 |
Binding ≤ 10μM
|
AK1A1-1-E |
Aldehyde Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2320 |
0.36 |
Binding ≤ 10μM
|
AK1CL-1-E |
Aldo-keto Reductase Family 1 Member C21 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6900 |
0.33 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2850 |
0.35 |
Binding ≤ 10μM
|
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
10 |
0.51 |
Binding ≤ 10μM
|
CAH1-12-E |
Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic |
Eukaryotes |
2680 |
0.35 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
9390 |
0.32 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
9030 |
0.32 |
Binding ≤ 10μM
|
CAH14-4-E |
Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
5410 |
0.34 |
Binding ≤ 10μM
|
CAH2-15-E |
Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic |
Eukaryotes |
2540 |
0.36 |
Binding ≤ 10μM
|
CAH3-6-E |
Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
8100 |
0.32 |
Binding ≤ 10μM
|
CAH4-14-E |
Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic |
Eukaryotes |
7890 |
0.32 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
6810 |
0.33 |
Binding ≤ 10μM
|
CAH6-8-E |
Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
6170 |
0.33 |
Binding ≤ 10μM
|
CAH7-8-E |
Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
4840 |
0.34 |
Binding ≤ 10μM
|
CAH9-11-E |
Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic |
Eukaryotes |
7000 |
0.33 |
Binding ≤ 10μM
|
CDK1-1-E |
Cyclin-dependent Kinase 1 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
450 |
0.40 |
Binding ≤ 10μM
|
CP19A-1-E |
Cytochrome P450 19A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
12 |
0.50 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
77 |
0.45 |
Binding ≤ 10μM
|
CSK21-2-E |
Casein Kinase II Alpha (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
850 |
0.39 |
Binding ≤ 10μM
|
CSK2B-3-E |
Casein Kinase II Beta (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
850 |
0.39 |
Binding ≤ 10μM
|
DHB2-1-E |
Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1540 |
0.37 |
Binding ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.52 |
Binding ≤ 10μM
|
EGFR-2-E |
Epidermal Growth Factor Receptor ErbB1 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
900 |
0.38 |
Binding ≤ 10μM
|
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2100 |
0.36 |
Binding ≤ 10μM
|
GSK3B-7-E |
Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
2100 |
0.36 |
Binding ≤ 10μM
|
LGUL-2-E |
Glyoxalase I (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3200 |
0.35 |
Binding ≤ 10μM
|
LOX12-2-E |
Arachidonate 12-lipoxygenase (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
440 |
0.40 |
Binding ≤ 10μM
|
LOX15-1-E |
Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2200 |
0.36 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
500 |
0.40 |
Binding ≤ 10μM
|
MRP1-1-E |
Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2400 |
0.36 |
Binding ≤ 10μM
|
NOX4-1-E |
NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
680 |
0.39 |
Binding ≤ 10μM
|
P85A-2-E |
PI3-kinase P85-alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
P85B-2-E |
PI3-kinase P85-beta Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
PA21B-2-E |
Phospholipase A2 Group 1B (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2000 |
0.36 |
Binding ≤ 10μM
|
PIM1-1-E |
Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
43 |
0.47 |
Binding ≤ 10μM
|
PK3CA-2-E |
PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
PK3CB-1-E |
PI3-kinase P110-beta Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
PK3CD-1-E |
PI3-kinase P110-delta Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
PK3CG-1-E |
PI3-kinase P110-gamma Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3800 |
0.34 |
Binding ≤ 10μM
|
Q965D5-1-E |
Enoyl-acyl-carrier Protein Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
473 |
0.40 |
Binding ≤ 10μM
|
Q965D6-1-E |
3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5400 |
0.34 |
Binding ≤ 10μM
|
Q965D7-2-E |
Fatty Acid Synthase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.37 |
Binding ≤ 10μM
|
TRY1-1-E |
Trypsin I (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
7100 |
0.33 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1200 |
0.38 |
Binding ≤ 10μM
|
LOX5-6-E |
Arachidonate 5-lipoxygenase (cluster #6 Of 7), Eukaryotic |
Eukaryotes |
10000 |
0.32 |
Functional ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
660 |
0.39 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4097 |
0.34 |
ADME/T ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
23 |
0.49 |
ADME/T ≤ 10μM
|
Z102178-2-O |
Liver Microsomes (cluster #2 Of 2), Other |
Other |
7500 |
0.33 |
Functional ≤ 10μM
|
Z102342-1-O |
Liver (cluster #1 Of 1), Other |
Other |
6000 |
0.33 |
Functional ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
8900 |
0.32 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
8500 |
0.32 |
Functional ≤ 10μM
|
Z80418-2-O |
RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other |
Other |
9600 |
0.32 |
Functional ≤ 10μM
|
Z81000-1-O |
HT-22 (Hippocampal Cells) (cluster #1 Of 1), Other |
Other |
2980 |
0.35 |
Functional ≤ 10μM
|
Z81072-1-O |
Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other |
Other |
5000 |
0.34 |
Functional ≤ 10μM
|
R1AB-1-V |
Replicase Polyprotein 1ab (cluster #1 Of 1), Viral |
Viruses |
8100 |
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)
|
1.68 |
-2.9 |
-13.58 |
5 |
7 |
0 |
131 |
302.238 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
1.94 |
-2.61 |
-43.8 |
4 |
7 |
-1 |
134 |
301.23 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
9790 |
0.32 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1290 |
0.37 |
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)
|
2.70 |
9.77 |
-11.8 |
1 |
4 |
0 |
59 |
293.322 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-4-E |
Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
9970 |
0.30 |
Binding ≤ 10μM
|
AOFB-4-E |
Monoamine Oxidase B (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
1140 |
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)
|
2.74 |
1.42 |
-72.6 |
1 |
6 |
-1 |
99 |
308.269 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 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)
|
2.56 |
2.64 |
-11.61 |
2 |
4 |
0 |
71 |
254.241 |
1 |
↓
|
|