|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
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
-
19796087
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 19 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3250 |
0.22 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.33 |
Binding ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.33 |
Binding ≤ 10μM
|
CTRA-1-E |
Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Binding ≤ 10μM
|
MDHM-1-E |
Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
49 |
0.29 |
Binding ≤ 10μM
|
S29A1-1-E |
Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5360 |
0.21 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Functional ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
950 |
0.24 |
Functional ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.22 |
Functional ≤ 10μM
|
TRPA1-4-E |
Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
500 |
0.25 |
Functional ≤ 10μM |
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
280 |
0.26 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
420 |
0.26 |
ADME/T ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
3600 |
0.22 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
0 |
0.00 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1995 |
0.23 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1400 |
0.23 |
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)
|
4.25 |
14.38 |
-38.25 |
1 |
9 |
0 |
121 |
479.533 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.00 |
13.02 |
-15.82 |
1 |
9 |
0 |
114 |
479.533 |
11 |
↓
|
Mid
Mid (pH 6-8)
|
4.25 |
11.97 |
-39.15 |
0 |
9 |
-1 |
120 |
478.525 |
10 |
↓
|
|
|
Analogs
-
601265
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-1-E |
Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
3250 |
0.22 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1400 |
0.23 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.33 |
Binding ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.33 |
Binding ≤ 10μM
|
CTRA-1-E |
Alpha-chymotrypsin (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Binding ≤ 10μM
|
MDHM-1-E |
Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
49 |
0.29 |
Binding ≤ 10μM
|
S29A1-1-E |
Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5360 |
0.21 |
Binding ≤ 10μM
|
CAC1C-1-E |
Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Functional ≤ 10μM
|
CAC1D-1-E |
Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.34 |
Functional ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
950 |
0.24 |
Functional ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.22 |
Functional ≤ 10μM
|
TRPA1-4-E |
Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
500 |
0.25 |
Functional ≤ 10μM |
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
280 |
0.26 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
420 |
0.26 |
ADME/T ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
3600 |
0.22 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
0 |
0.00 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1995 |
0.23 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1400 |
0.23 |
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)
|
5.00 |
15.39 |
-55.91 |
2 |
9 |
1 |
115 |
480.541 |
11 |
↓
|
Hi
High (pH 8-9.5)
|
5.00 |
13.13 |
-16.47 |
1 |
9 |
0 |
114 |
479.533 |
11 |
↓
|
Mid
Mid (pH 6-8)
|
4.25 |
11.42 |
-38.29 |
0 |
9 |
-1 |
120 |
478.525 |
10 |
↓
|
|
|
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 |
↓
|
|