|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
420 |
0.28 |
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)
|
5.43 |
15.2 |
-16.44 |
0 |
9 |
0 |
121 |
441.436 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
390 |
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)
|
4.42 |
13.64 |
-16.58 |
0 |
9 |
0 |
121 |
413.382 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
860 |
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)
|
3.88 |
12.19 |
-17.05 |
0 |
9 |
0 |
121 |
385.328 |
8 |
↓
|
|
|
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
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
410 |
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)
|
2.87 |
10.05 |
-58.47 |
0 |
5 |
-1 |
71 |
370.431 |
5 |
↓
|
|
|
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
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
2940 |
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)
|
3.56 |
-1.7 |
-10.81 |
1 |
3 |
0 |
42 |
313.403 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
150 |
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)
|
1.17 |
6.47 |
-58.41 |
0 |
5 |
-1 |
71 |
308.36 |
4 |
↓
|
|
|
Analogs
-
2536867
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-4-E |
Aldose Reductase (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
1100 |
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)
|
4.04 |
5.94 |
-43.45 |
0 |
3 |
-1 |
45 |
312.395 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
3.58 |
8.03 |
-9.91 |
1 |
3 |
0 |
42 |
313.403 |
3 |
↓
|
|
|
|
|
Analogs
-
4472271
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
1320 |
0.41 |
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)
|
1.55 |
7.26 |
-55.3 |
0 |
5 |
-1 |
79 |
288.304 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 9 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
130 |
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)
|
2.77 |
-0.61 |
-59.83 |
0 |
5 |
-1 |
71 |
384.458 |
6 |
↓
|
|
|
Analogs
-
1476369
-
-
1238456
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
190 |
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)
|
2.79 |
10.5 |
-57.03 |
0 |
5 |
-1 |
71 |
384.458 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
5230 |
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)
|
1.88 |
-2.33 |
-9.6 |
1 |
3 |
0 |
42 |
251.332 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
600 |
0.38 |
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)
|
0.10 |
5.47 |
-101.43 |
0 |
8 |
-2 |
129 |
335.293 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
230 |
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)
|
0.08 |
5.44 |
-110.12 |
0 |
8 |
-2 |
129 |
335.293 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
260 |
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)
|
-0.31 |
5.35 |
-104.88 |
0 |
9 |
-2 |
138 |
365.319 |
7 |
↓
|
|
|
Analogs
-
2574862
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 14 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)
|
0.86 |
0.48 |
-8.57 |
2 |
5 |
0 |
67 |
236.202 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.05 |
-2.11 |
-43.04 |
1 |
5 |
-1 |
74 |
235.194 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
1.56 |
3.09 |
-8.29 |
1 |
4 |
0 |
55 |
217.224 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
1.56 |
3.02 |
-8.66 |
1 |
4 |
0 |
55 |
217.224 |
0 |
↓
|
|
|
Analogs
-
1492564
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AK1A1-1-E |
Aldehyde Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
40 |
0.37 |
Binding ≤ 10μM
|
AK1BA-1-E |
Aldo-keto Reductase Family 1 Member B10 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
740 |
0.31 |
Binding ≤ 10μM
|
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
14 |
0.39 |
Binding ≤ 10μM
|
PPBT-1-E |
Alkaline Phosphatase Tissue-nonspecific (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
27 |
0.38 |
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)
|
1.08 |
-0.4 |
-10.22 |
1 |
6 |
0 |
83 |
449.207 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
3980 |
0.40 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
9 |
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)
|
2.75 |
3.4 |
-11.64 |
2 |
4 |
0 |
71 |
254.241 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.52 |
3.74 |
-41.53 |
1 |
4 |
-1 |
73 |
253.233 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
6520 |
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)
|
2.27 |
0.64 |
-18.53 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.27 |
1.42 |
-45.68 |
2 |
5 |
-1 |
94 |
269.232 |
1 |
↓
|
|
|
Analogs
-
597385
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
32 |
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)
|
1.08 |
-0.36 |
-10.75 |
1 |
6 |
0 |
83 |
449.207 |
2 |
↓
|
|
|
Analogs
-
39376091
-
-
39376092
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
0.72 |
0.41 |
-8.08 |
2 |
5 |
0 |
67 |
218.212 |
0 |
↓
|
|
|
Analogs
-
39376091
-
-
39376092
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
0.72 |
0.14 |
-8.64 |
2 |
5 |
0 |
67 |
218.212 |
0 |
↓
|
|
|
Analogs
-
26479967
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
0.41 |
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)
|
1.58 |
1.68 |
-8.98 |
1 |
5 |
0 |
65 |
253.641 |
0 |
↓
|
|
|
Analogs
-
26479960
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
100 |
0.58 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
0.41 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
10000 |
0.41 |
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)
|
1.58 |
1.75 |
-8.66 |
1 |
5 |
0 |
65 |
253.641 |
0 |
↓
|
|
|
Analogs
-
1168370
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
700 |
0.41 |
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)
|
0.14 |
2.79 |
-56 |
1 |
7 |
-1 |
109 |
308.291 |
4 |
↓
|
|
|
Analogs
-
6321665
-
-
2536866
-
Draw
Identity
99%
90%
80%
70%
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Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
6240 |
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)
|
2.32 |
3.31 |
-44.51 |
0 |
3 |
-1 |
45 |
250.324 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.86 |
4.41 |
-10.74 |
1 |
3 |
0 |
42 |
251.332 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 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)
|
2.71 |
10.02 |
-52.28 |
0 |
4 |
-1 |
53 |
356.345 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
2270 |
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)
|
2.98 |
-2.27 |
-7.99 |
1 |
2 |
0 |
32 |
271.366 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
490 |
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)
|
4.11 |
8.67 |
-13.7 |
1 |
8 |
0 |
115 |
343.291 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
4.11 |
9.66 |
-55.45 |
0 |
8 |
-1 |
118 |
342.283 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
9800 |
0.24 |
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)
|
1.27 |
3.19 |
-70.07 |
3 |
10 |
-1 |
158 |
407.288 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
710 |
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)
|
5.66 |
11.68 |
-12.53 |
1 |
8 |
0 |
115 |
399.399 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.66 |
12.66 |
-57.93 |
0 |
8 |
-1 |
118 |
398.391 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
290 |
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)
|
4.65 |
10.11 |
-12.8 |
1 |
8 |
0 |
115 |
371.345 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
6000 |
0.29 |
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)
|
1.38 |
-2.18 |
-50.41 |
3 |
9 |
-1 |
139 |
347.282 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
6520 |
0.38 |
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)
|
-0.20 |
-0.28 |
-15.55 |
3 |
6 |
0 |
102 |
278.289 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-2-E |
Aldose Reductase (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
4550 |
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)
|
1.35 |
2.29 |
-9.9 |
2 |
3 |
0 |
53 |
237.305 |
1 |
↓
|
|
|
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%
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)
|
3.41 |
9.91 |
-51.78 |
0 |
5 |
-1 |
75 |
390.188 |
4 |
↓
|
|
|
Analogs
-
26481524
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
100 |
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)
|
1.38 |
0.57 |
-10.95 |
2 |
5 |
0 |
67 |
252.657 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
-1.23 |
-45.06 |
1 |
5 |
-1 |
74 |
251.649 |
0 |
↓
|
|
|
Analogs
-
26481517
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
100 |
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)
|
1.38 |
0.85 |
-9.83 |
2 |
5 |
0 |
67 |
252.657 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.56 |
-0.95 |
-42.48 |
1 |
5 |
-1 |
74 |
251.649 |
0 |
↓
|
|
|
Analogs
-
26496111
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
0.41 |
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)
|
0.88 |
0.71 |
-11.7 |
2 |
5 |
0 |
67 |
232.239 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
-1.07 |
-48.82 |
1 |
5 |
-1 |
74 |
231.231 |
1 |
↓
|
|
|
Analogs
-
26496107
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
0.41 |
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)
|
0.88 |
0.72 |
-11.7 |
2 |
5 |
0 |
67 |
232.239 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
1.06 |
-1.07 |
-48.82 |
1 |
5 |
-1 |
74 |
231.231 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
0.45 |
2.7 |
-8.13 |
1 |
5 |
0 |
68 |
203.201 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
1.10 |
2.03 |
-9.41 |
2 |
4 |
0 |
58 |
234.28 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
0.23 |
-42.04 |
1 |
4 |
-1 |
65 |
233.272 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10000 |
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)
|
1.10 |
1.73 |
-9.82 |
2 |
4 |
0 |
58 |
234.28 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
1.29 |
-0.07 |
-44.12 |
1 |
4 |
-1 |
65 |
233.272 |
0 |
↓
|
|
|
Analogs
-
1214917
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ALDR-1-E |
Aldose Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
96 |
0.45 |
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)
|
2.32 |
-0.69 |
-55.85 |
0 |
4 |
-1 |
62 |
328.394 |
3 |
↓
|
|