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|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 30 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
NANH-1-B |
Sialidase (cluster #1 Of 1), Bacterial |
Bacteria |
8000 |
0.34 |
Binding ≤ 10μM
|
ABCG2-1-E |
ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6200 |
0.35 |
Binding ≤ 10μM
|
AHR-1-E |
Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
28 |
0.50 |
Binding ≤ 10μM
|
ALDR-1-E |
Aldose Reductase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1330 |
0.39 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
47 |
0.49 |
Binding ≤ 10μM
|
DHB1-1-E |
Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1050 |
0.40 |
Binding ≤ 10μM
|
DHB2-1-E |
Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
360 |
0.43 |
Binding ≤ 10μM
|
GSK3A-1-E |
Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3500 |
0.36 |
Binding ≤ 10μM
|
GSK3B-7-E |
Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic |
Eukaryotes |
3500 |
0.36 |
Binding ≤ 10μM
|
LOX15-1-E |
Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2200 |
0.38 |
Binding ≤ 10μM
|
LOX5-1-E |
Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2700 |
0.37 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6700 |
0.34 |
Binding ≤ 10μM
|
MRP1-1-E |
Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2400 |
0.37 |
Binding ≤ 10μM
|
NOX4-1-E |
NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1200 |
0.39 |
Binding ≤ 10μM
|
Q965D6-1-E |
3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4000 |
0.36 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1060 |
0.40 |
Binding ≤ 10μM
|
ANDR-1-E |
Androgen Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9700 |
0.33 |
Functional ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
750 |
0.41 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
716 |
0.41 |
ADME/T ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
43 |
0.49 |
ADME/T ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
6000 |
0.35 |
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)
|
2.17 |
-0.82 |
-11.52 |
4 |
6 |
0 |
111 |
286.239 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
2.43 |
-0.55 |
-41.88 |
3 |
6 |
-1 |
114 |
285.231 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA1R-2-E |
Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
863 |
0.42 |
Binding ≤ 10μM
|
AA2AR-3-E |
Adenosine A2a Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
966 |
0.42 |
Binding ≤ 10μM
|
AA2BR-1-E |
Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
966 |
0.42 |
Binding ≤ 10μM
|
AA3R-4-E |
Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3150 |
0.39 |
Binding ≤ 10μM
|
CHLE-1-E |
Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
6900 |
0.36 |
Binding ≤ 10μM
|
CP1B1-1-E |
Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
25 |
0.53 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5900 |
0.37 |
Binding ≤ 10μM
|
XDH-2-E |
Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1800 |
0.40 |
Binding ≤ 10μM
|
CP1A1-1-E |
Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
77 |
0.50 |
ADME/T ≤ 10μM
|
CP1A2-1-E |
Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
40 |
0.52 |
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)
|
2.65 |
2.03 |
-10.35 |
3 |
5 |
0 |
91 |
270.24 |
1 |
↓
|
Hi
High (pH 8-9.5)
|
2.65 |
2.85 |
-56.02 |
2 |
5 |
-1 |
94 |
269.232 |
1 |
↓
|
|
|
|
|
Analogs
-
3831448
-
-
4016718
-
-
5339605
-
-
8552019
-
-
14984516
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-1-E |
Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
1490 |
0.23 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
9050 |
0.20 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4820 |
0.21 |
Binding ≤ 10μM
|
CAH15-4-E |
Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
650 |
0.25 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
2510 |
0.22 |
Binding ≤ 10μM
|
CAH3-2-E |
Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6430 |
0.21 |
Binding ≤ 10μM
|
CAH4-3-E |
Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic |
Eukaryotes |
8960 |
0.20 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
4080 |
0.22 |
Binding ≤ 10μM
|
CAH5B-4-E |
Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
4560 |
0.21 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
9700 |
0.20 |
Binding ≤ 10μM
|
CAH7-2-E |
Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4710 |
0.21 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.21 |
Binding ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.21 |
ADME/T ≤ 10μM
|
Z81057-1-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other |
Other |
9990 |
0.20 |
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)
|
1.47 |
-8.69 |
-16.42 |
5 |
10 |
0 |
155 |
482.441 |
4 |
↓
|
|
|
Analogs
-
4016718
-
-
5339605
-
-
8552019
-
-
17044428
-
-
17044430
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-1-E |
Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
1490 |
0.23 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
9050 |
0.20 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4820 |
0.21 |
Binding ≤ 10μM
|
CAH15-4-E |
Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
650 |
0.25 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
2510 |
0.22 |
Binding ≤ 10μM
|
CAH3-2-E |
Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6430 |
0.21 |
Binding ≤ 10μM
|
CAH4-3-E |
Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic |
Eukaryotes |
8960 |
0.20 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
4080 |
0.22 |
Binding ≤ 10μM
|
CAH5B-4-E |
Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
4560 |
0.21 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
9700 |
0.20 |
Binding ≤ 10μM
|
CAH7-2-E |
Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4710 |
0.21 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.21 |
Binding ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.21 |
ADME/T ≤ 10μM
|
Z81057-1-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other |
Other |
9990 |
0.20 |
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)
|
1.47 |
-8.74 |
-16.51 |
5 |
10 |
0 |
155 |
482.441 |
4 |
↓
|
|
|
Analogs
-
4016718
-
-
5339605
-
-
8552019
-
-
17044428
-
-
17044430
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 16 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-1-E |
Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
1490 |
0.23 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
9050 |
0.20 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4820 |
0.21 |
Binding ≤ 10μM
|
CAH15-4-E |
Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
650 |
0.25 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
2510 |
0.22 |
Binding ≤ 10μM
|
CAH3-2-E |
Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6430 |
0.21 |
Binding ≤ 10μM
|
CAH4-3-E |
Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic |
Eukaryotes |
8960 |
0.20 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
4080 |
0.22 |
Binding ≤ 10μM
|
CAH5B-4-E |
Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
4560 |
0.21 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
9700 |
0.20 |
Binding ≤ 10μM
|
CAH7-2-E |
Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4710 |
0.21 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.21 |
Binding ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.21 |
ADME/T ≤ 10μM
|
Z81057-1-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other |
Other |
9990 |
0.20 |
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)
|
1.47 |
-1.32 |
-16.67 |
5 |
10 |
0 |
155 |
482.441 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
-0.33 |
-56.57 |
4 |
10 |
-1 |
158 |
481.433 |
4 |
↓
|
|
|
Analogs
-
1530850
-
-
1554609
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-1-E |
Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic |
Eukaryotes |
1490 |
0.23 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
9050 |
0.20 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
4820 |
0.21 |
Binding ≤ 10μM
|
CAH15-4-E |
Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
650 |
0.25 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
2510 |
0.22 |
Binding ≤ 10μM
|
CAH3-2-E |
Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6430 |
0.21 |
Binding ≤ 10μM
|
CAH4-3-E |
Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic |
Eukaryotes |
8960 |
0.20 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
4080 |
0.22 |
Binding ≤ 10μM
|
CAH5B-4-E |
Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
4560 |
0.21 |
Binding ≤ 10μM
|
CAH6-1-E |
Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
9700 |
0.20 |
Binding ≤ 10μM
|
CAH7-2-E |
Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4710 |
0.21 |
Binding ≤ 10μM
|
MDR3-1-E |
P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
6800 |
0.21 |
Binding ≤ 10μM
|
CP2C9-1-E |
Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5000 |
0.21 |
ADME/T ≤ 10μM
|
Z81057-1-O |
HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other |
Other |
9990 |
0.20 |
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)
|
1.47 |
-1.49 |
-26.41 |
5 |
10 |
0 |
155 |
482.441 |
4 |
↓
|
Hi
High (pH 8-9.5)
|
1.47 |
-0.48 |
-66.96 |
4 |
10 |
-1 |
158 |
481.433 |
4 |
↓
|
|