|
Analogs
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Identity
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70%
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And 27 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 |
6 |
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 |
82 |
0.40 |
Binding ≤ 10μM
|
CP19A-3-E |
Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
CP51A-1-E |
Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
130 |
0.39 |
Binding ≤ 10μM
|
KCNA3-1-E |
Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6000 |
0.29 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
3020 |
0.31 |
Binding ≤ 10μM
|
KCNN4-1-E |
Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.40 |
Binding ≤ 10μM
|
MDHM-1-E |
Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6700 |
0.29 |
Functional ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4800 |
0.30 |
Functional ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
50 |
0.41 |
ADME/T ≤ 10μM
|
Q96W81-1-F |
14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal |
Fungi |
103 |
0.39 |
Binding ≤ 10μM
|
Q4WNT5-1-O |
14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other |
Other |
4790 |
0.30 |
Binding ≤ 10μM
|
Z50380-1-O |
Mycobacterium Smegmatis (cluster #1 Of 4), Other |
Other |
6540 |
0.29 |
Functional ≤ 10μM
|
Z50425-9-O |
Plasmodium Falciparum (cluster #9 Of 22), Other |
Other |
60 |
0.40 |
Functional ≤ 10μM
|
Z50426-1-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other |
Other |
250 |
0.37 |
Functional ≤ 10μM
|
Z80682-8-O |
A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other |
Other |
5100 |
0.30 |
Functional ≤ 10μM
|
Z80951-2-O |
NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other |
Other |
630 |
0.35 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
3000 |
0.31 |
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)
|
5.47 |
13.43 |
-5.78 |
0 |
2 |
0 |
18 |
344.845 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
5.47 |
13.99 |
-28.18 |
1 |
2 |
1 |
19 |
345.853 |
4 |
↓
|
|
|
Analogs
-
3873371
-
Draw
Identity
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90%
80%
70%
Vendors
And 15 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 |
16 |
0.45 |
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 |
14.89 |
-38.35 |
1 |
2 |
1 |
19 |
398.766 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.66 |
14.38 |
-7.5 |
0 |
2 |
0 |
18 |
397.758 |
6 |
↓
|
|
|
Analogs
-
601250
-
Draw
Identity
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80%
70%
Vendors
And 15 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 |
16 |
0.45 |
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 |
14.88 |
-35.99 |
1 |
2 |
1 |
19 |
398.766 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.66 |
14.37 |
-7.76 |
0 |
2 |
0 |
18 |
397.758 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-1-B |
Beta-lactamase (cluster #1 Of 6), Bacterial |
Bacteria |
8000 |
0.30 |
Binding ≤ 10μM
|
AMPH-1-B |
Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial |
Bacteria |
8000 |
0.30 |
Binding ≤ 10μM
|
MDH-1-B |
Malate Dehydrogenase (cluster #1 Of 1), Bacterial |
Bacteria |
8000 |
0.30 |
Binding ≤ 10μM
|
CTRB1-3-E |
Beta-chymotrypsin (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
10000 |
0.29 |
Binding ≤ 10μM
|
GLI1-1-E |
Zinc Finger Protein GLI1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.34 |
Binding ≤ 10μM
|
GLI2-1-E |
Zinc Finger Protein GLI2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2700 |
0.32 |
Binding ≤ 10μM
|
JAK3-2-E |
Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
61 |
0.42 |
Binding ≤ 10μM
|
KCC2A-1-E |
CaM Kinase II Alpha (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
184 |
0.39 |
Binding ≤ 10μM
|
KCC2B-1-E |
CaM Kinase II Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
184 |
0.39 |
Binding ≤ 10μM
|
KCC2D-1-E |
CaM Kinase II Delta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
184 |
0.39 |
Binding ≤ 10μM
|
KCC2G-1-E |
CaM Kinase II Gamma (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
184 |
0.39 |
Binding ≤ 10μM
|
KGP1-1-E |
CGMP-dependent Protein Kinase 1 Beta (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
650 |
0.36 |
Binding ≤ 10μM |
KPCA-1-E |
Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCB-1-E |
Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.36 |
Binding ≤ 10μM |
KPCD-1-E |
Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCD1-2-E |
Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCD3-2-E |
Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCE-1-E |
Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCG-1-E |
Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.36 |
Binding ≤ 10μM |
KPCI-2-E |
Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
KPCL-2-E |
Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
680 |
0.36 |
Binding ≤ 10μM |
KPCT-1-E |
Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
680 |
0.36 |
Binding ≤ 10μM |
KPCZ-1-E |
Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2450 |
0.33 |
Binding ≤ 10μM |
M3K11-1-E |
Mitogen-activated Protein Kinase Kinase Kinase 11 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
49 |
0.43 |
Binding ≤ 10μM
|
M3K9-1-E |
Mitogen-activated Protein Kinase Kinase Kinase 9 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
138 |
0.40 |
Binding ≤ 10μM
|
MYLK-1-E |
Myosin Light Chain Kinase, Smooth Muscle (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2800 |
0.32 |
Binding ≤ 10μM |
Z104295-1-O |
Cyclin-dependent Kinase 4/cyclin D1 (cluster #1 Of 2), Other |
Other |
830 |
0.35 |
Binding ≤ 10μM
|
Z80035-1-O |
B16 (Melanoma Cells) (cluster #1 Of 7), Other |
Other |
4800 |
0.31 |
Functional ≤ 10μM
|
Z80362-1-O |
P388 (Lymphoma Cells) (cluster #1 Of 8), Other |
Other |
4000 |
0.31 |
Functional ≤ 10μM
|
Z80928-5-O |
HCT-116 (Colon Carcinoma Cells) (cluster #5 Of 9), Other |
Other |
1720 |
0.34 |
Functional ≤ 10μM
|
Z81024-8-O |
NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #8 Of 8), Other |
Other |
3200 |
0.32 |
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)
|
3.63 |
6.35 |
-15.15 |
3 |
4 |
0 |
61 |
311.344 |
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)
|
-0.26 |
2.61 |
-61.64 |
0 |
7 |
-1 |
87 |
304.307 |
2 |
↓
|
|
|
Analogs
-
12339625
-
-
33673346
-
Draw
Identity
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90%
80%
70%
Vendors
And 9 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 |
10000 |
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)
|
3.23 |
7.2 |
-8.55 |
1 |
3 |
0 |
36 |
264.328 |
2 |
↓
|
|
|
Analogs
Draw
Identity
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90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-2-B |
Beta-lactamase (cluster #2 Of 6), Bacterial |
Bacteria |
3000 |
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)
|
3.94 |
4.09 |
-9.34 |
3 |
4 |
0 |
65 |
320.32 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 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)
|
5.72 |
6.74 |
-17.62 |
5 |
8 |
0 |
145 |
516.546 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
5.72 |
6.99 |
-55.54 |
4 |
8 |
-1 |
147 |
515.538 |
6 |
↓
|
Mid
Mid (pH 6-8)
|
5.72 |
7.53 |
-46.44 |
4 |
8 |
-1 |
147 |
515.538 |
6 |
↓
|
|
|
Analogs
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Identity
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90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-6-B |
Beta-lactamase (cluster #6 Of 6), Bacterial |
Bacteria |
5000 |
0.46 |
Binding ≤ 10μM
|
AMPH-2-B |
Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial |
Bacteria |
5000 |
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)
|
4.46 |
4.62 |
-5.77 |
1 |
3 |
0 |
45 |
277.121 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
4.46 |
5.4 |
-38.1 |
0 |
3 |
-1 |
48 |
276.113 |
2 |
↓
|
|
|
Analogs
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Identity
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70%
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And 33 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
A0ZX81-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
80 |
0.50 |
Binding ≤ 10μM
|
A1E3K9-1-B |
Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial |
Bacteria |
10 |
0.56 |
Binding ≤ 10μM
|
A2RP81-1-B |
PER-2 Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
96 |
0.49 |
Binding ≤ 10μM
|
A4KCT8-1-B |
Gil1 (cluster #1 Of 1), Bacterial |
Bacteria |
40 |
0.52 |
Binding ≤ 10μM
|
A8RR46-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
4 |
0.59 |
Binding ≤ 10μM
|
AMPC-5-B |
Beta-lactamase (cluster #5 Of 6), Bacterial |
Bacteria |
190 |
0.47 |
Binding ≤ 10μM
|
B8R6A5-1-B |
PenB Class A Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
500 |
0.44 |
Binding ≤ 10μM
|
BLA1-1-B |
Beta-lactamase L1 (cluster #1 Of 3), Bacterial |
Bacteria |
110 |
0.49 |
Binding ≤ 10μM
|
BLAC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
290 |
0.46 |
Binding ≤ 10μM
|
BLAC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
297 |
0.46 |
Binding ≤ 10μM
|
BLAC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
510 |
0.44 |
Binding ≤ 10μM
|
BLAT-3-B |
Beta-lactamase TEM (cluster #3 Of 4), Bacterial |
Bacteria |
60 |
0.51 |
Binding ≤ 10μM
|
BLAT-3-B |
Beta-lactamase TEM (cluster #3 Of 4), Bacterial |
Bacteria |
90 |
0.49 |
Binding ≤ 10μM
|
BLKPC-1-B |
Carbepenem-hydrolyzing Beta-lactamase KPC (cluster #1 Of 1), Bacterial |
Bacteria |
374 |
0.45 |
Binding ≤ 10μM
|
D1MIX9-1-B |
Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial |
Bacteria |
60 |
0.51 |
Binding ≤ 10μM
|
Q2XPY6-1-B |
Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial |
Bacteria |
2 |
0.61 |
Binding ≤ 10μM
|
Q46991-1-B |
IMI-1 (cluster #1 Of 1), Bacterial |
Bacteria |
30 |
0.53 |
Binding ≤ 10μM
|
Q50H31-1-B |
Class D Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
160 |
0.48 |
Binding ≤ 10μM
|
Q59401-1-B |
Beta-lactamase Class C (cluster #1 Of 1), Bacterial |
Bacteria |
3400 |
0.38 |
Binding ≤ 10μM
|
Q6GWS8-1-B |
Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial |
Bacteria |
240 |
0.46 |
Binding ≤ 10μM
|
Q6JP75-1-B |
Carbapenem-hydrolizing Beta-lactamase SFC-1 (cluster #1 Of 1), Bacterial |
Bacteria |
6900 |
0.36 |
Binding ≤ 10μM
|
Q6W9J1-1-B |
Beta-lactamase TEM (cluster #1 Of 1), Bacterial |
Bacteria |
60 |
0.51 |
Binding ≤ 10μM
|
Q6W9J1-1-B |
Beta-lactamase TEM (cluster #1 Of 1), Bacterial |
Bacteria |
320 |
0.45 |
Binding ≤ 10μM
|
Q9EXV5-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
2 |
0.61 |
Binding ≤ 10μM
|
AMPC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
830 |
0.43 |
Functional ≤ 10μM
|
AMPC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
943 |
0.42 |
Functional ≤ 10μM
|
BLAT-1-B |
Beta-lactamase TEM (cluster #1 Of 1), Bacterial |
Bacteria |
25 |
0.53 |
Functional ≤ 10μM
|
BLO1-1-B |
Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial |
Bacteria |
4800 |
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)
|
-3.22 |
-0.82 |
-55.23 |
0 |
9 |
-1 |
125 |
299.288 |
3 |
↓
|
|
|
Analogs
-
12405071
-
-
17885922
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
TPOR-1-E |
Thrombopoietin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
70 |
0.36 |
Binding ≤ 10μM
|
AMPC-6-B |
Beta-lactamase (cluster #6 Of 6), Bacterial |
Bacteria |
10000 |
0.25 |
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)
|
2.83 |
-8.04 |
-52.86 |
2 |
7 |
-1 |
122 |
393.4 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CLAT-2-E |
Choline Acetylase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
100 |
0.21 |
Binding ≤ 10μM
|
DYR-1-E |
Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
400 |
0.19 |
Binding ≤ 10μM
|
ENPP2-1-E |
Autotaxin (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1890 |
0.17 |
Binding ≤ 10μM
|
AMPC-6-B |
Beta-lactamase (cluster #6 Of 6), Bacterial |
Bacteria |
650 |
0.19 |
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)
|
3.15 |
5.66 |
-122.53 |
4 |
12 |
-2 |
216 |
650.698 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-6-B |
Beta-lactamase (cluster #6 Of 6), Bacterial |
Bacteria |
5000 |
0.30 |
Binding ≤ 10μM
|
AMPH-2-B |
Penicillin-binding Protein AmpH (cluster #2 Of 2), Bacterial |
Bacteria |
5000 |
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)
|
4.86 |
11.13 |
-16.69 |
0 |
4 |
0 |
48 |
329.355 |
4 |
↓
|
Mid
Mid (pH 6-8)
|
4.86 |
10.71 |
-10.45 |
0 |
4 |
0 |
48 |
329.355 |
4 |
↓
|
Lo
Low (pH 4.5-6)
|
5.50 |
11.7 |
-13.92 |
1 |
4 |
0 |
59 |
329.355 |
4 |
↓
|
|
|
Analogs
-
4712894
-
-
4787848
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 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 |
10000 |
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)
|
6.45 |
0.07 |
-5.67 |
0 |
2 |
0 |
34 |
393.316 |
0 |
↓
|
|
|
Analogs
-
4787848
-
-
4529848
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 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 |
3000 |
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)
|
6.45 |
0.54 |
-7.68 |
0 |
2 |
0 |
34 |
393.316 |
0 |
↓
|
|
|
Analogs
-
3526872
-
-
36774230
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-6-B |
Beta-lactamase (cluster #6 Of 6), Bacterial |
Bacteria |
4000 |
0.31 |
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)
|
2.34 |
0.68 |
-15.58 |
4 |
8 |
0 |
123 |
326.312 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
2.34 |
1.45 |
-57.06 |
3 |
8 |
-1 |
126 |
325.304 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AMPC-2-B |
Beta-lactamase (cluster #2 Of 6), Bacterial |
Bacteria |
2000 |
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)
|
4.73 |
9.22 |
-10.38 |
1 |
2 |
0 |
33 |
309.415 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 38 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 |
49 |
0.31 |
Binding ≤ 10μM
|
ABCC8-1-E |
Sulfonylurea Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.36 |
Binding ≤ 10μM
|
ABCC9-1-E |
Sulfonylurea Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
CTRA-3-E |
Alpha-chymotrypsin (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
IRK11-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.36 |
Binding ≤ 10μM
|
IRK8-1-E |
Potassium Channel, Inwardly Rectifying, Subfamily J, Member 8 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
KCND3-1-E |
Voltage-gated Potassium Channel Subunit Kv4.3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.38 |
Binding ≤ 10μM
|
MDHM-1-E |
Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
8 |
0.34 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
2 |
0.37 |
Functional ≤ 10μM
|
Z81047-1-O |
Human T-cell Line (cluster #1 Of 2), Other |
Other |
1000 |
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)
|
4.40 |
5.51 |
-67.24 |
2 |
8 |
-1 |
120 |
493.005 |
9 |
↓
|
Ref
Reference (pH 7)
|
4.40 |
4.95 |
-23.65 |
3 |
8 |
0 |
117 |
494.013 |
9 |
↓
|
Lo
Low (pH 4.5-6)
|
4.77 |
7.45 |
-21.59 |
3 |
8 |
0 |
114 |
494.013 |
8 |
↓
|
|
|
Analogs
-
19910946
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
IGF1R-1-E |
Insulin-like Growth Factor 1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.35 |
Binding ≤ 10μM
|
VGFR1-1-E |
Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5200 |
0.37 |
Binding ≤ 10μM
|
AMPC-1-B |
Beta-lactamase (cluster #1 Of 6), Bacterial |
Bacteria |
7000 |
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)
|
4.64 |
8.67 |
-8.19 |
1 |
2 |
0 |
33 |
263.34 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CTRC-2-E |
Chymotrypsin C (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2500 |
0.29 |
Binding ≤ 10μM
|
DYR-3-E |
Dihydrofolate Reductase (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.27 |
Binding ≤ 10μM
|
AMPC-2-B |
Beta-lactamase (cluster #2 Of 6), Bacterial |
Bacteria |
500 |
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)
|
6.46 |
-2.82 |
-17.64 |
1 |
5 |
0 |
67 |
473.819 |
4 |
↓
|
|
|
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 |
Hi
High (pH 8-9.5)
|
2.88 |
5.58 |
-45.19 |
2 |
9 |
-1 |
112 |
455.564 |
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 |
AMPC-5-B |
Beta-lactamase (cluster #5 Of 6), Bacterial |
Bacteria |
5000 |
0.22 |
Binding ≤ 10μM
|
AMPH-1-B |
Penicillin-binding Protein AmpH (cluster #1 Of 2), Bacterial |
Bacteria |
5000 |
0.22 |
Binding ≤ 10μM
|
GSK3B-1-E |
Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
38 |
0.31 |
Binding ≤ 10μM
|
KAPCA-1-E |
CAMP-dependent Protein Kinase Alpha-catalytic Subunit (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
900 |
0.26 |
Binding ≤ 10μM
|
KAPCB-1-E |
CAMP-dependent Protein Kinase Beta-1 Catalytic Subunit (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
900 |
0.26 |
Binding ≤ 10μM
|
KPCA-1-E |
Protein Kinase C Alpha (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
33 |
0.32 |
Binding ≤ 10μM
|
KPCB-1-E |
Protein Kinase C Beta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
KPCD-1-E |
Protein Kinase C Delta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KPCD1-2-E |
Protein Kinase C Mu (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KPCD3-2-E |
Protein Kinase C Nu (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KPCE-1-E |
Protein Kinase C Epsilon (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KPCG-1-E |
Protein Kinase C Gamma (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
KPCI-2-E |
Protein Kinase C Iota (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KPCL-2-E |
Protein Kinase C Eta (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
KPCT-1-E |
Protein Kinase C Theta (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
KPCZ-1-E |
Protein Kinase C Zeta (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM |
KS6A3-1-E |
Ribosomal Protein S6 Kinase Alpha 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10 |
0.34 |
Binding ≤ 10μM
|
KS6A5-1-E |
Ribosomal Protein S6 Kinase Alpha 5 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
KS6B1-1-E |
Ribosomal Protein S6 Kinase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
15 |
0.33 |
Binding ≤ 10μM
|
PIM1-1-E |
Serine/threonine-protein Kinase PIM1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
8 |
0.34 |
Binding ≤ 10μM
|
SIRT1-1-E |
NAD-dependent Deacetylase Sirtuin 1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5100 |
0.22 |
Binding ≤ 10μM
|
SIRT2-3-E |
NAD-dependent Deacetylase Sirtuin 2 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
800 |
0.26 |
Binding ≤ 10μM |
SIRT3-2-E |
NAD-dependent Deacetylase Sirtuin 3 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3700 |
0.23 |
Binding ≤ 10μM |
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
1960 |
0.24 |
Functional ≤ 10μM
|
Z80928-1-O |
HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other |
Other |
840 |
0.26 |
Functional ≤ 10μM
|
Z81252-1-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other |
Other |
1770 |
0.24 |
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)
|
3.47 |
10.08 |
-46.88 |
5 |
7 |
1 |
111 |
458.567 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
3.47 |
10.2 |
-15.14 |
4 |
7 |
0 |
110 |
457.559 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 49 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CTRA-2-E |
Alpha-chymotrypsin (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.68 |
Binding ≤ 10μM
|
MDHM-2-E |
Malate Dehydrogenase, Mitochondrial (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.66 |
Binding ≤ 10μM
|
AMPC-1-B |
Beta-lactamase (cluster #1 Of 6), Bacterial |
Bacteria |
3 |
0.66 |
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)
|
4.77 |
8.87 |
-53 |
1 |
3 |
-1 |
52 |
240.282 |
3 |
↓
|
|
|
Analogs
-
4554508
-
-
4554509
-
-
4554510
-
-
4554511
-
-
1169
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 23 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
A0ZX81-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
1720 |
0.58 |
Binding ≤ 10μM
|
A1E3K9-1-B |
Beta-lactamase SCO-1 (cluster #1 Of 1), Bacterial |
Bacteria |
70 |
0.72 |
Binding ≤ 10μM
|
A4KCT8-1-B |
Gil1 (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.80 |
Binding ≤ 10μM
|
A8RR46-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
85 |
0.71 |
Binding ≤ 10μM
|
AMPC-5-B |
Beta-lactamase (cluster #5 Of 6), Bacterial |
Bacteria |
800 |
0.61 |
Binding ≤ 10μM
|
BLA1-1-B |
Beta-lactamase L1 (cluster #1 Of 3), Bacterial |
Bacteria |
170 |
0.68 |
Binding ≤ 10μM
|
BLAC-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
80 |
0.71 |
Binding ≤ 10μM
|
BLAT-3-B |
Beta-lactamase TEM (cluster #3 Of 4), Bacterial |
Bacteria |
800 |
0.61 |
Binding ≤ 10μM
|
BLO1-1-B |
Beta-lactamase OXA-1 (cluster #1 Of 1), Bacterial |
Bacteria |
3200 |
0.55 |
Binding ≤ 10μM
|
D1MIX9-1-B |
Beta-lactamase GES-13 (cluster #1 Of 1), Bacterial |
Bacteria |
100 |
0.70 |
Binding ≤ 10μM
|
Q2XPY6-1-B |
Extended-spectrum Beta-lactamase CTX-M-53 (cluster #1 Of 1), Bacterial |
Bacteria |
10 |
0.80 |
Binding ≤ 10μM
|
Q4TVR4-1-B |
Beta-lactamase SHV-55 (cluster #1 Of 1), Bacterial |
Bacteria |
20 |
0.77 |
Binding ≤ 10μM
|
Q50H31-1-B |
Class D Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
2000 |
0.57 |
Binding ≤ 10μM
|
Q6GWS8-1-B |
Beta-lactamase TEM-125 (cluster #1 Of 1), Bacterial |
Bacteria |
8600 |
0.51 |
Binding ≤ 10μM
|
Q9EXV5-1-B |
Beta-lactamase (cluster #1 Of 1), Bacterial |
Bacteria |
9 |
0.80 |
Binding ≤ 10μM
|
BLAT-1-B |
Beta-lactamase TEM (cluster #1 Of 1), Bacterial |
Bacteria |
60 |
0.72 |
Functional ≤ 10μM
|
Z50212-1-O |
Escherichia Coli (cluster #1 Of 7), Other |
Other |
40 |
0.74 |
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)
|
-2.42 |
-3.38 |
-49.41 |
1 |
6 |
-1 |
90 |
198.154 |
2 |
↓
|
|
|
|
|
|
|
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
-
-
596881
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 50 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 |
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 |
↓
|
|