|
Analogs
-
12504292
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
120 |
0.30 |
Binding ≤ 10μM |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
780 |
0.27 |
Binding ≤ 10μM
|
TYSY-1-E |
Thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
120 |
0.30 |
Functional ≤ 10μM |
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
59 |
0.32 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
8 |
0.35 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
16 |
0.34 |
Functional ≤ 10μM |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
18 |
0.34 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
1500 |
0.25 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
1500 |
0.25 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
38 |
0.32 |
Functional ≤ 10μM |
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
31 |
0.33 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
31 |
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)
|
-1.12 |
8.18 |
-127.86 |
5 |
11 |
-2 |
193 |
441.444 |
9 |
↓
|
Ref
Reference (pH 7)
|
-1.12 |
7.51 |
-139.85 |
5 |
11 |
-2 |
193 |
441.444 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.12 |
5.53 |
-83.64 |
6 |
11 |
-1 |
190 |
442.452 |
9 |
↓
|
|
|
Analogs
-
21289577
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
0.32 |
Binding ≤ 10μM |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
120 |
0.30 |
Binding ≤ 10μM |
TYSY-1-E |
Thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.33 |
Binding ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
59 |
0.32 |
Functional ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
15 |
0.34 |
Functional ≤ 10μM |
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
16 |
0.34 |
Functional ≤ 10μM |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
18 |
0.34 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
1500 |
0.25 |
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)
|
-1.12 |
5.35 |
-138.84 |
5 |
11 |
-2 |
193 |
441.444 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.12 |
4.23 |
-86.52 |
6 |
11 |
-1 |
190 |
442.452 |
9 |
↓
|
|
|
Analogs
-
1851132
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 49 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 |
460 |
0.29 |
Binding ≤ 10μM
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.37 |
Binding ≤ 10μM
|
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
380 |
0.29 |
Binding ≤ 10μM
|
TYSY-1-E |
Thymidylate Synthase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
340 |
0.29 |
Binding ≤ 10μM
|
DYR-1-B |
Dihydrofolate Reductase (cluster #1 Of 4), Bacterial |
Bacteria |
2300 |
0.25 |
Binding ≤ 10μM
|
TYSY-1-B |
Thymidylate Synthase (cluster #1 Of 1), Bacterial |
Bacteria |
1100 |
0.27 |
Binding ≤ 10μM
|
Z80064-1-O |
CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other |
Other |
16 |
0.35 |
Functional ≤ 10μM
|
Z80193-2-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other |
Other |
22 |
0.35 |
Functional ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
894 |
0.27 |
Functional ≤ 10μM
|
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
68 |
0.32 |
Functional ≤ 10μM |
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
894 |
0.27 |
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)
|
-1.53 |
8.7 |
-125.85 |
5 |
11 |
-2 |
197 |
425.401 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
-1.53 |
6.72 |
-70.62 |
6 |
11 |
-1 |
194 |
426.409 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2060 |
0.27 |
Binding ≤ 10μM
|
Z80285-1-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #1 Of 4), Other |
Other |
1600 |
0.27 |
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)
|
-2.02 |
3.88 |
-138.28 |
7 |
12 |
-2 |
219 |
436.45 |
11 |
↓
|
Ref
Reference (pH 7)
|
-2.02 |
4.52 |
-127.06 |
7 |
12 |
-2 |
219 |
436.45 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
-2.02 |
2.59 |
-68.89 |
8 |
12 |
-1 |
216 |
437.458 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PUR2-1-E |
GAR Transformylase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
60 |
0.32 |
Binding ≤ 10μM
|
Z80409-1-O |
R2 (cluster #1 Of 1), Other |
Other |
43 |
0.32 |
Functional ≤ 10μM |
Z81115-2-O |
KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other |
Other |
1 |
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)
|
-0.54 |
9.19 |
-125.01 |
5 |
11 |
-2 |
197 |
459.484 |
11 |
↓
|
Lo
Low (pH 4.5-6)
|
-0.54 |
7.26 |
-68.21 |
6 |
11 |
-1 |
194 |
460.492 |
11 |
↓
|
|
|
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)
|
-1.36 |
-8.07 |
-131.56 |
5 |
11 |
-2 |
193 |
465.513 |
9 |
↓
|
|