|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 12 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)
|
0.39 |
-5.91 |
-77.64 |
9 |
7 |
2 |
139 |
283.339 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 27 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRTS-1-E |
Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Binding ≤ 10μM
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2300 |
0.46 |
Binding ≤ 10μM
|
DRTS-1-E |
Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
80 |
0.58 |
Functional ≤ 10μM
|
DYR-1-F |
Dihydrofolate Reductase (cluster #1 Of 1), Fungal |
Fungi |
10 |
0.66 |
Binding ≤ 10μM
|
Z50339-1-O |
Pneumocystis Carinii (cluster #1 Of 2), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
7000 |
0.42 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
80 |
0.58 |
Functional ≤ 10μM
|
Z50426-1-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other |
Other |
9900 |
0.41 |
Functional ≤ 10μM |
Z50472-1-O |
Toxoplasma Gondii (cluster #1 Of 4), Other |
Other |
700 |
0.51 |
Functional ≤ 10μM
|
Z80186-3-O |
K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other |
Other |
5000 |
0.44 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.84 |
6.53 |
-28.58 |
5 |
4 |
1 |
79 |
249.725 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
2.84 |
6.08 |
-5.33 |
4 |
4 |
0 |
78 |
248.717 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7800 |
0.36 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
950 |
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)
|
1.54 |
-2.04 |
-50.03 |
1 |
4 |
1 |
55 |
296.412 |
5 |
↓
|
|
|
Analogs
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Identity
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90%
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70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
3300 |
0.33 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.20 |
2.41 |
-35.27 |
2 |
2 |
1 |
24 |
318.525 |
4 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2900 |
0.46 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
550 |
0.52 |
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)
|
0.63 |
-1.36 |
-51.18 |
1 |
4 |
1 |
55 |
256.347 |
5 |
↓
|
|
|
Analogs
-
34543218
-
-
39372435
-
-
1572430
-
Draw
Identity
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Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3300 |
0.51 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
1000 |
0.56 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.04 |
1.99 |
-46.01 |
1 |
2 |
1 |
21 |
247.145 |
4 |
↓
|
|
|
Analogs
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Identity
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And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
340 |
0.57 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
680 |
0.54 |
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)
|
1.70 |
7.73 |
-54.13 |
1 |
5 |
1 |
67 |
223.252 |
5 |
↓
|
|
|
Analogs
-
22141174
-
-
1533450
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2000 |
0.40 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
3010 |
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)
|
3.91 |
-1.51 |
-38.79 |
4 |
3 |
1 |
57 |
280.432 |
6 |
↓
|
|
|
Analogs
-
6535287
-
-
6535291
-
-
6535292
-
-
34928597
-
Draw
Identity
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80%
70%
Vendors
And 50 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
S100B-2-E |
S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.34 |
Binding ≤ 10μM
|
ST14-1-E |
Matriptase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1160 |
0.33 |
Binding ≤ 10μM
|
TRY1-1-E |
Trypsin I (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2300 |
0.32 |
Binding ≤ 10μM
|
Z104302-2-O |
Glutamate NMDA Receptor (cluster #2 Of 7), Other |
Other |
3060 |
0.31 |
Binding ≤ 10μM |
Z101865-1-O |
Leishmania Chagasi (cluster #1 Of 1), Other |
Other |
1110 |
0.33 |
Functional ≤ 10μM
|
Z101870-2-O |
Leishmania Guyanensis (cluster #2 Of 2), Other |
Other |
900 |
0.34 |
Functional ≤ 10μM
|
Z50339-1-O |
Pneumocystis Carinii (cluster #1 Of 2), Other |
Other |
84 |
0.40 |
Functional ≤ 10μM
|
Z50380-1-O |
Mycobacterium Smegmatis (cluster #1 Of 4), Other |
Other |
9100 |
0.28 |
Functional ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
6 |
0.46 |
Functional ≤ 10μM
|
Z50420-1-O |
Trypanosoma Brucei Brucei (cluster #1 Of 7), Other |
Other |
3 |
0.48 |
Functional ≤ 10μM
|
Z50425-9-O |
Plasmodium Falciparum (cluster #9 Of 22), Other |
Other |
251 |
0.37 |
Functional ≤ 10μM
|
Z50426-1-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other |
Other |
6 |
0.46 |
Functional ≤ 10μM
|
Z50457-1-O |
Leishmania Amazonensis (cluster #1 Of 3), Other |
Other |
460 |
0.35 |
Functional ≤ 10μM
|
Z50458-4-O |
Leishmania Braziliensis (cluster #4 Of 4), Other |
Other |
9800 |
0.28 |
Functional ≤ 10μM
|
Z50459-1-O |
Leishmania Donovani (cluster #1 Of 8), Other |
Other |
9800 |
0.28 |
Functional ≤ 10μM
|
Z50460-1-O |
Leishmania Major (cluster #1 Of 4), Other |
Other |
7500 |
0.29 |
Functional ≤ 10μM
|
Z50461-1-O |
Leishmania Mexicana (cluster #1 Of 3), Other |
Other |
9568 |
0.28 |
Functional ≤ 10μM
|
Z50466-4-O |
Trypanosoma Cruzi (cluster #4 Of 8), Other |
Other |
7100 |
0.29 |
Functional ≤ 10μM
|
Z50467-2-O |
Trichomonas Vaginalis (cluster #2 Of 3), Other |
Other |
3815 |
0.30 |
Functional ≤ 10μM
|
Z50468-4-O |
Giardia Intestinalis (cluster #4 Of 4), Other |
Other |
4079 |
0.30 |
Functional ≤ 10μM
|
Z50473-4-O |
Plasmodium Berghei (cluster #4 Of 5), Other |
Other |
2942 |
0.31 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
3 |
0.48 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
2500 |
0.31 |
Functional ≤ 10μM
|
Z50725-1-O |
Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other |
Other |
50 |
0.41 |
Functional ≤ 10μM
|
Z80682-1-O |
A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other |
Other |
40 |
0.41 |
Functional ≤ 10μM
|
Z81135-4-O |
L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other |
Other |
2100 |
0.32 |
Functional ≤ 10μM
|
Z80178-2-O |
J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other |
Other |
1030 |
0.34 |
ADME/T ≤ 10μM |
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other |
Other |
2700 |
0.31 |
ADME/T ≤ 10μM
|
Z81135-2-O |
L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other |
Other |
6000 |
0.29 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.49 |
5.45 |
-74.02 |
8 |
6 |
2 |
122 |
342.443 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
1.68 |
1.99 |
-2.42 |
1 |
1 |
0 |
20 |
114.188 |
1 |
↓
|
|
|
Analogs
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Identity
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80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
1650 |
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)
|
5.41 |
0.12 |
-9.41 |
1 |
2 |
0 |
29 |
322.235 |
6 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1700 |
0.40 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
1010 |
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)
|
3.15 |
8.37 |
-16.62 |
1 |
5 |
0 |
75 |
270.288 |
6 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1500 |
0.37 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
150 |
0.43 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.95 |
1.19 |
-16.76 |
1 |
5 |
0 |
74 |
298.342 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3300 |
0.37 |
Binding ≤ 10μM
|
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
820 |
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)
|
3.29 |
8.44 |
-16.71 |
1 |
5 |
0 |
75 |
288.278 |
6 |
↓
|
|
|
Analogs
-
36179887
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50418-5-O |
Trypanosoma Brucei (cluster #5 Of 6), Other |
Other |
980 |
0.49 |
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)
|
2.29 |
4.75 |
-7.24 |
0 |
3 |
0 |
30 |
253.729 |
4 |
↓
|
|