|
Analogs
-
13650200
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ANM1-1-E |
Protein-arginine N-methyltransferase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1000 |
0.31 |
Binding ≤ 10μM
|
SETD7-1-E |
Histone-lysine N-methyltransferase SETD7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2500 |
0.29 |
Binding ≤ 10μM
|
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
1000 |
0.31 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
-3.89 |
-14.07 |
-114.46 |
10 |
12 |
1 |
214 |
382.401 |
7 |
↓
|
|
|
Analogs
-
3978074
-
-
4245659
-
-
4245660
-
-
4467870
-
-
11592709
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 37 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
KITH-1-E |
Thymidine Kinase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7000 |
0.38 |
Binding ≤ 10μM
|
CXCR4-1-E |
C-X-C Chemokine Receptor Type 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.60 |
Functional ≤ 10μM
|
Z80295-1-O |
MT4 (Lymphocytes) (cluster #1 Of 1), Other |
Other |
20 |
0.57 |
Binding ≤ 10μM
|
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other |
Other |
4 |
0.62 |
Functional ≤ 10μM
|
Z102020-1-O |
Porcine Endogenous Retrovirus (cluster #1 Of 1), Other |
Other |
23 |
0.56 |
Functional ≤ 10μM
|
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
3400 |
0.40 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
7 |
0.60 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
46 |
0.54 |
Functional ≤ 10μM
|
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
9600 |
0.37 |
Functional ≤ 10μM
|
Z50609-1-O |
Simian Immunodeficiency Virus (cluster #1 Of 2), Other |
Other |
12 |
0.58 |
Functional ≤ 10μM
|
Z50658-1-O |
Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other |
Other |
9 |
0.59 |
Functional ≤ 10μM
|
Z50664-1-O |
Rauscher Murine Leukemia Virus (cluster #1 Of 1), Other |
Other |
23 |
0.56 |
Functional ≤ 10μM
|
Z50677-1-O |
Human Immunodeficiency Virus (cluster #1 Of 3), Other |
Other |
9 |
0.59 |
Functional ≤ 10μM
|
Z50737-1-O |
Human Immunodeficiency Virus 3 (cluster #1 Of 1), Other |
Other |
40 |
0.55 |
Functional ≤ 10μM
|
Z80052-1-O |
C8166 (Leukemic T-cells) (cluster #1 Of 3), Other |
Other |
9 |
0.59 |
Functional ≤ 10μM
|
Z80071-1-O |
CEM-0 (T-cell Leukemia) (cluster #1 Of 2), Other |
Other |
6 |
0.61 |
Functional ≤ 10μM
|
Z80073-1-O |
CEM-c113 (cluster #1 Of 1), Other |
Other |
6 |
0.61 |
Functional ≤ 10μM
|
Z80076-1-O |
CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other |
Other |
95 |
0.52 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
6180 |
0.38 |
Functional ≤ 10μM
|
Z80285-1-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other |
Other |
6 |
0.61 |
Functional ≤ 10μM
|
Z80294-1-O |
MT2 (Lymphocytes) (cluster #1 Of 1), Other |
Other |
6 |
0.61 |
Functional ≤ 10μM
|
Z80295-2-O |
MT4 (Lymphocytes) (cluster #2 Of 8), Other |
Other |
10 |
0.59 |
Functional ≤ 10μM
|
Z80384-1-O |
PBL (Peripheral Blood Lymphocytes) (cluster #1 Of 1), Other |
Other |
29 |
0.56 |
Functional ≤ 10μM
|
Z80516-1-O |
SUP-T1 (cluster #1 Of 1), Other |
Other |
50 |
0.54 |
Functional ≤ 10μM |
Z80566-1-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other |
Other |
40 |
0.55 |
Functional ≤ 10μM
|
Z80683-1-O |
ATH8 Cell Line (cluster #1 Of 1), Other |
Other |
400 |
0.47 |
Functional ≤ 10μM
|
Z80688-1-O |
B(EBV+) Cell Line (cluster #1 Of 1), Other |
Other |
1 |
0.66 |
Functional ≤ 10μM
|
Z80721-1-O |
BxT Cell Line (cluster #1 Of 1), Other |
Other |
55 |
0.53 |
Functional ≤ 10μM
|
Z80737-1-O |
C3H/3T3 (Embryonic Fibroblast Cells) (cluster #1 Of 1), Other |
Other |
20 |
0.57 |
Functional ≤ 10μM
|
Z80760-1-O |
CFU-GM Cell Line (cluster #1 Of 1), Other |
Other |
1500 |
0.43 |
Functional ≤ 10μM
|
Z80874-1-O |
CEM (T-cell Leukemia) (cluster #1 Of 7), Other |
Other |
870 |
0.45 |
Functional ≤ 10μM
|
Z80897-1-O |
H9 (T-lymphoid Cells) (cluster #1 Of 2), Other |
Other |
9 |
0.59 |
Functional ≤ 10μM |
Z81072-2-O |
Jurkat (Acute Leukemic T-cells) (cluster #2 Of 10), Other |
Other |
10 |
0.59 |
Functional ≤ 10μM
|
Z81223-1-O |
M Cell Line (cluster #1 Of 1), Other |
Other |
15 |
0.58 |
Functional ≤ 10μM
|
Z81247-7-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other |
Other |
9 |
0.59 |
Functional ≤ 10μM
|
Z80874-3-O |
CEM (T-cell Leukemia) (cluster #3 Of 4), Other |
Other |
700 |
0.45 |
ADME/T ≤ 10μM
|
Z80897-1-O |
H9 (T-lymphoid Cells) (cluster #1 Of 2), Other |
Other |
45 |
0.54 |
ADME/T ≤ 10μM
|
Q72547-1-V |
Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral |
Viruses |
6 |
0.61 |
Binding ≤ 10μM
|
Q72874-1-V |
Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral |
Viruses |
6 |
0.61 |
Binding ≤ 10μM
|
Q72547-1-V |
Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral |
Viruses |
8 |
0.60 |
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)
|
-0.10 |
-3.76 |
-14.65 |
2 |
9 |
0 |
134 |
267.245 |
3 |
↓
|
|
|
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)
|
-1.83 |
-2.49 |
-17.31 |
3 |
9 |
0 |
152 |
304.262 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
-1.37 |
-5.15 |
-48.8 |
2 |
9 |
-1 |
155 |
303.254 |
3 |
↓
|
|
|
Analogs
-
13114945
-
-
34032
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
6540 |
0.38 |
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)
|
3.08 |
6.34 |
-22.43 |
1 |
6 |
0 |
87 |
275.289 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
1260 |
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)
|
3.76 |
-0.95 |
-23.03 |
1 |
6 |
0 |
87 |
309.734 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
900 |
0.47 |
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)
|
-2.09 |
-6.4 |
-28.09 |
3 |
8 |
0 |
121 |
256.214 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
7210 |
0.34 |
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)
|
3.14 |
-0.76 |
-24.43 |
1 |
7 |
0 |
96 |
305.315 |
5 |
↓
|
|
|
Analogs
-
34032
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
4840 |
0.37 |
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)
|
3.50 |
-0.48 |
-23.22 |
1 |
6 |
0 |
87 |
289.316 |
4 |
↓
|
|
|
Analogs
-
33594594
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
2810 |
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)
|
3.04 |
-0.87 |
-28.66 |
1 |
9 |
0 |
133 |
320.286 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
890 |
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)
|
2.60 |
-2.74 |
-24.66 |
2 |
7 |
0 |
107 |
291.288 |
4 |
↓
|
|
|
Analogs
-
13114968
-
-
34032
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
4490 |
0.37 |
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)
|
3.53 |
7.01 |
-22.13 |
1 |
6 |
0 |
87 |
289.316 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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Vendors
And 13 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
2740 |
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)
|
3.73 |
-0.95 |
-25.2 |
1 |
6 |
0 |
87 |
309.734 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
8860 |
0.31 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
3.33 |
2.16 |
-29.4 |
1 |
7 |
0 |
100 |
327.218 |
5 |
↓
|
|
|
Analogs
-
35004395
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
2780 |
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)
|
3.02 |
-0.87 |
-35.28 |
1 |
9 |
0 |
133 |
320.286 |
5 |
↓
|
|
|
Analogs
-
643055
-
-
896740
-
-
3872945
-
-
3944782
-
-
596881
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 52 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-1-B |
Beta-lactamase (cluster #1 Of 6), Bacterial |
Bacteria |
5 |
0.46 |
Binding ≤ 10μM
|
CP51-1-B |
Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial |
Bacteria |
200 |
0.38 |
Binding ≤ 10μM
|
CP17A-1-E |
Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
243 |
0.37 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.36 |
Binding ≤ 10μM
|
CP51A-1-E |
Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
200 |
0.38 |
Binding ≤ 10μM
|
GRM6-2-E |
Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6500 |
0.29 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3500 |
0.31 |
Functional ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7800 |
0.29 |
Functional ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6000 |
0.29 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
851 |
0.34 |
ADME/T ≤ 10μM
|
Z102121-2-O |
Trichophyton Mentagrophytes (cluster #2 Of 3), Other |
Other |
400 |
0.36 |
Functional ≤ 10μM
|
Z50038-1-O |
Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other |
Other |
2 |
0.49 |
Functional ≤ 10μM
|
Z50046-1-O |
Trichophyton Quinckeanum (cluster #1 Of 2), Other |
Other |
790 |
0.34 |
Functional ≤ 10μM
|
Z50408-1-O |
Issatchenkia Orientalis (cluster #1 Of 2), Other |
Other |
1400 |
0.33 |
Functional ≤ 10μM
|
Z50409-1-O |
Kluyveromyces Marxianus (cluster #1 Of 2), Other |
Other |
30 |
0.42 |
Functional ≤ 10μM
|
Z50416-1-O |
Aspergillus Fumigatus (cluster #1 Of 3), Other |
Other |
1900 |
0.32 |
Functional ≤ 10μM
|
Z50442-1-O |
Candida Albicans (cluster #1 Of 4), Other |
Other |
300 |
0.37 |
Functional ≤ 10μM
|
Z50443-1-O |
Candida Glabrata (cluster #1 Of 1), Other |
Other |
120 |
0.39 |
Functional ≤ 10μM
|
Z50452-1-O |
Trichophyton Rubrum (cluster #1 Of 2), Other |
Other |
330 |
0.36 |
Functional ≤ 10μM
|
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
6000 |
0.29 |
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)
|
5.72 |
14.15 |
-35.65 |
1 |
3 |
1 |
28 |
417.143 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.72 |
13.63 |
-6.4 |
0 |
3 |
0 |
27 |
416.135 |
6 |
↓
|
|
|
Analogs
-
3944782
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596881
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Draw
Identity
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Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-1-B |
Beta-lactamase (cluster #1 Of 6), Bacterial |
Bacteria |
5 |
0.46 |
Binding ≤ 10μM
|
CP51-1-B |
Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial |
Bacteria |
200 |
0.38 |
Binding ≤ 10μM
|
CP17A-1-E |
Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
243 |
0.37 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.36 |
Binding ≤ 10μM
|
CP51A-1-E |
Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
200 |
0.38 |
Binding ≤ 10μM
|
GRM6-2-E |
Metabotropic Glutamate Receptor 6 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6500 |
0.29 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3500 |
0.31 |
Functional ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7800 |
0.29 |
Functional ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6000 |
0.29 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
851 |
0.34 |
ADME/T ≤ 10μM
|
Z102121-2-O |
Trichophyton Mentagrophytes (cluster #2 Of 3), Other |
Other |
400 |
0.36 |
Functional ≤ 10μM
|
Z50038-1-O |
Plasmodium Yoelii Yoelii (cluster #1 Of 2), Other |
Other |
2 |
0.49 |
Functional ≤ 10μM
|
Z50046-1-O |
Trichophyton Quinckeanum (cluster #1 Of 2), Other |
Other |
790 |
0.34 |
Functional ≤ 10μM
|
Z50408-1-O |
Issatchenkia Orientalis (cluster #1 Of 2), Other |
Other |
1400 |
0.33 |
Functional ≤ 10μM
|
Z50409-1-O |
Kluyveromyces Marxianus (cluster #1 Of 2), Other |
Other |
30 |
0.42 |
Functional ≤ 10μM
|
Z50416-1-O |
Aspergillus Fumigatus (cluster #1 Of 3), Other |
Other |
1900 |
0.32 |
Functional ≤ 10μM
|
Z50442-1-O |
Candida Albicans (cluster #1 Of 4), Other |
Other |
300 |
0.37 |
Functional ≤ 10μM
|
Z50443-1-O |
Candida Glabrata (cluster #1 Of 1), Other |
Other |
120 |
0.39 |
Functional ≤ 10μM
|
Z50452-1-O |
Trichophyton Rubrum (cluster #1 Of 2), Other |
Other |
330 |
0.36 |
Functional ≤ 10μM
|
Z50459-2-O |
Leishmania Donovani (cluster #2 Of 8), Other |
Other |
6000 |
0.29 |
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)
|
5.72 |
13.6 |
-35.01 |
1 |
3 |
1 |
28 |
417.143 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.72 |
13.09 |
-6.46 |
0 |
3 |
0 |
27 |
416.135 |
6 |
↓
|
|