|
|
|
Analogs
-
12959181
-
-
16969857
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 29 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)
|
4.27 |
12.85 |
-32.6 |
1 |
2 |
1 |
14 |
308.445 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GHSR-1-E |
Ghrelin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
32 |
0.28 |
Binding ≤ 10μM
|
GHRHR-1-E |
Growth Hormone-releasing Hormone Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.33 |
Functional ≤ 10μM |
GHSR-1-E |
Ghrelin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.34 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
0 |
0.00 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
2 |
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)
|
1.92 |
-7.33 |
-60.43 |
4 |
9 |
1 |
123 |
529.683 |
8 |
↓
|
|
|
|
|
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
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)
|
0.65 |
-1.61 |
-20.84 |
9 |
12 |
0 |
206 |
554.648 |
15 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
118 |
0.24 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
120 |
0.24 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
540 |
0.22 |
Functional ≤ 10μM |
Z50594-4-O |
Mus Musculus (cluster #4 Of 9), Other |
Other |
17 |
0.27 |
Functional ≤ 10μM
|
Z50594-4-O |
Mus Musculus (cluster #4 Of 9), Other |
Other |
280 |
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)
|
0.65 |
-1.58 |
-19.41 |
9 |
12 |
0 |
206 |
554.648 |
15 |
↓
|
|
|
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)
|
0.65 |
-1.61 |
-19.43 |
9 |
12 |
0 |
206 |
554.648 |
15 |
↓
|
|
|
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)
|
0.65 |
-1.58 |
-20.82 |
9 |
12 |
0 |
206 |
554.648 |
15 |
↓
|
|
|
Analogs
-
1530611
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 33 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
94 |
0.47 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
44 |
0.49 |
Binding ≤ 10μM
|
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
4 |
0.56 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
300 |
0.43 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4900 |
0.35 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
160 |
0.45 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
46 |
0.49 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH2-2-E |
Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH3-1-E |
Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
30 |
0.50 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
5470 |
0.35 |
Binding ≤ 10μM
|
PRIO-1-E |
Prion Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10000 |
0.33 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.57 |
Binding ≤ 10μM |
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
74 |
0.48 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
42 |
0.49 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.55 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3600 |
0.36 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1900 |
0.38 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3400 |
0.36 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
60 |
0.48 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
810 |
0.41 |
Functional ≤ 10μM
|
DRD2-14-E |
Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic |
Eukaryotes |
645 |
0.41 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
65 |
0.48 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
46 |
0.49 |
Binding ≤ 10μM |
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
12 |
0.53 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1259 |
0.39 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
300 |
0.43 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
85 |
0.47 |
Functional ≤ 10μM
|
Z81138-1-O |
ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
5000 |
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)
|
4.16 |
12.58 |
-35.72 |
1 |
2 |
1 |
8 |
281.423 |
4 |
↓
|
|
|
Analogs
-
20245
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 45 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
160 |
0.48 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADA1A-2-E |
Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
350 |
0.45 |
Binding ≤ 10μM
|
ADRB1-1-E |
Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADRB2-1-E |
Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
ADRB3-1-E |
Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
5820 |
0.37 |
Binding ≤ 10μM
|
Q63380-1-E |
Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1 |
0.63 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.57 |
Binding ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM |
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3000 |
0.39 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
182 |
0.47 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2400 |
0.39 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3800 |
0.38 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7800 |
0.36 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.39 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
6532 |
0.36 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1585 |
0.41 |
Functional ≤ 10μM
|
Z50590-1-O |
Sus Scrofa (cluster #1 Of 1), Other |
Other |
6100 |
0.37 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
70 |
0.50 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
80 |
0.50 |
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)
|
3.92 |
10.5 |
-39.26 |
2 |
2 |
1 |
20 |
267.396 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 13 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 |
15.1 |
-38.71 |
1 |
3 |
1 |
17 |
415.601 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
5.72 |
12.86 |
-5.54 |
0 |
3 |
0 |
16 |
414.593 |
10 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
3 |
0.92 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
2500 |
0.60 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
17 |
0.84 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
10 |
0.86 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
450 |
0.68 |
Binding ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
700 |
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)
|
0.50 |
-0.73 |
-51.46 |
5 |
3 |
1 |
68 |
180.227 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 1 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
6 |
0.89 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.92 |
Binding ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
3 |
0.92 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
2500 |
0.60 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
17 |
0.84 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
10 |
0.86 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
700 |
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)
|
0.50 |
-0.73 |
-51.46 |
5 |
3 |
1 |
68 |
180.227 |
0 |
↓
|
|
|
Analogs
-
549
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 21 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.65 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
32 |
0.58 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
874 |
0.47 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
410 |
0.50 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
830 |
0.47 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
830 |
0.47 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
79 |
0.55 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
0.44 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
80 |
0.55 |
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)
|
2.55 |
5.67 |
-3.91 |
2 |
2 |
0 |
29 |
238.334 |
1 |
↓
|
|
|
Analogs
-
549
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 21 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.65 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
32 |
0.58 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
874 |
0.47 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
48 |
0.57 |
Functional ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.63 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
410 |
0.50 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
830 |
0.47 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
79 |
0.55 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
2512 |
0.44 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
80 |
0.55 |
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)
|
2.55 |
5.67 |
-3.9 |
2 |
2 |
0 |
29 |
238.334 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 7 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
A2AIR5-2-E |
Glutamate [NMDA] Receptor Subunit 3A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
35 |
0.58 |
Binding ≤ 10μM
|
ACM1-3-E |
Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic |
Eukaryotes |
9100 |
0.39 |
Binding ≤ 10μM
|
ACM2-3-E |
Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
9100 |
0.39 |
Binding ≤ 10μM
|
ACM3-1-E |
Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
9100 |
0.39 |
Binding ≤ 10μM
|
ACM4-1-E |
Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
9100 |
0.39 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
9100 |
0.39 |
Binding ≤ 10μM
|
CHLE-2-E |
Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic |
Eukaryotes |
525 |
0.49 |
Binding ≤ 10μM
|
NMD3A-3-E |
Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
23 |
0.59 |
Binding ≤ 10μM
|
NMD3B-3-E |
Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
35 |
0.58 |
Binding ≤ 10μM
|
NMDE1-2-E |
Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
23 |
0.59 |
Binding ≤ 10μM
|
NMDE2-5-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
23 |
0.59 |
Binding ≤ 10μM
|
NMDE3-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
23 |
0.59 |
Binding ≤ 10μM
|
NMDE4-3-E |
Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
35 |
0.58 |
Binding ≤ 10μM
|
NMDZ1-2-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
23 |
0.59 |
Binding ≤ 10μM
|
PCP-1-E |
Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
91 |
0.55 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
530 |
0.49 |
Binding ≤ 10μM
|
CP2B6-2-E |
Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
10000 |
0.39 |
ADME/T ≤ 10μM
|
Z104302-1-O |
Glutamate NMDA Receptor (cluster #1 Of 7), Other |
Other |
10 |
0.62 |
Binding ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 1), Other |
Other |
270 |
0.51 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
270 |
0.51 |
Binding ≤ 10μM
|
Z104302-1-O |
Glutamate NMDA Receptor (cluster #1 Of 3), Other |
Other |
200 |
0.52 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
200 |
0.52 |
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)
|
4.82 |
10.57 |
-26.82 |
1 |
1 |
1 |
4 |
244.402 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AA3R-3-E |
Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
5 |
0.35 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
2140 |
0.24 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3530 |
0.23 |
Binding ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.35 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
116 |
0.29 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
114 |
0.29 |
Functional ≤ 10μM
|
SC6A2-1-E |
Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
79 |
0.30 |
Functional ≤ 10μM
|
SC6A3-1-E |
Dopamine Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.36 |
Functional ≤ 10μM
|
SC6A4-1-E |
Serotonin Transporter (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
91 |
0.30 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
73 |
0.30 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
3981 |
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)
|
6.04 |
15.23 |
-41.8 |
1 |
3 |
1 |
17 |
451.581 |
10 |
↓
|
Hi
High (pH 8-9.5)
|
6.04 |
12.99 |
-7.17 |
0 |
3 |
0 |
16 |
450.573 |
10 |
↓
|
|
|
Analogs
-
11639336
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
157 |
0.43 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.51 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
50 |
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)
|
5.50 |
7.22 |
-10.94 |
2 |
3 |
0 |
49 |
439.025 |
3 |
↓
|
Mid
Mid (pH 6-8)
|
5.50 |
8.22 |
-47.22 |
1 |
3 |
-1 |
52 |
438.017 |
3 |
↓
|
|
|
Analogs
-
213
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 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)
|
4.44 |
8.04 |
-4.2 |
0 |
2 |
0 |
12 |
322.235 |
2 |
↓
|
|
|
Analogs
-
213
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 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)
|
4.44 |
8.04 |
-5.16 |
0 |
2 |
0 |
12 |
322.235 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104302-2-O |
Glutamate NMDA Receptor (cluster #2 Of 7), Other |
Other |
107 |
0.51 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
107 |
0.51 |
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)
|
3.33 |
-1.2 |
-35.77 |
2 |
3 |
1 |
35 |
262.373 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z104302-2-O |
Glutamate NMDA Receptor (cluster #2 Of 7), Other |
Other |
107 |
0.51 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
107 |
0.51 |
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)
|
3.33 |
-1.57 |
-41.53 |
2 |
3 |
1 |
35 |
262.373 |
3 |
↓
|
|
|
Analogs
-
3995837
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 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)
|
4.08 |
14.5 |
-50.12 |
1 |
3 |
0 |
45 |
335.447 |
6 |
↓
|
|
|
Analogs
-
2379523
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 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)
|
4.08 |
14.51 |
-49.28 |
1 |
3 |
0 |
45 |
335.447 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GRM1-1-E |
Metabotropic Glutamate Receptor 1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8990 |
0.27 |
Binding ≤ 10μM
|
GRM2-1-E |
Metabotropic Glutamate Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
200 |
0.36 |
Binding ≤ 10μM
|
GRM3-1-E |
Metabotropic Glutamate Receptor 3 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3 |
0.46 |
Binding ≤ 10μM
|
GRM4-2-E |
Metabotropic Glutamate Receptor 4 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2650 |
0.30 |
Binding ≤ 10μM
|
GRM6-1-E |
Metabotropic Glutamate Receptor 6 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1140 |
0.32 |
Binding ≤ 10μM
|
GRM7-1-E |
Metabotropic Glutamate Receptor 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
110 |
0.37 |
Binding ≤ 10μM
|
GRM1-4-E |
Metabotropic Glutamate Receptor 1 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
7800 |
0.28 |
Functional ≤ 10μM
|
GRM2-2-E |
Metabotropic Glutamate Receptor 2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
23 |
0.41 |
Functional ≤ 10μM
|
GRM3-1-E |
Metabotropic Glutamate Receptor 3 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
14 |
0.42 |
Functional ≤ 10μM
|
GRM5-2-E |
Metabotropic Glutamate Receptor 5 (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
8200 |
0.27 |
Functional ≤ 10μM
|
GRM7-2-E |
Metabotropic Glutamate Receptor 7 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
990 |
0.32 |
Functional ≤ 10μM
|
GRM8-1-E |
Metabotropic Glutamate Receptor 8 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
170 |
0.36 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
10 |
0.43 |
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)
|
0.75 |
10.29 |
-80.49 |
3 |
6 |
-1 |
117 |
352.366 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.48 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
82 |
0.41 |
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)
|
4.72 |
0.75 |
-42.02 |
2 |
2 |
1 |
24 |
322.472 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
NMD3B-3-E |
Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1880 |
0.33 |
Binding ≤ 10μM
|
NMDE2-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
1880 |
0.33 |
Binding ≤ 10μM
|
NMDE3-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1880 |
0.33 |
Binding ≤ 10μM
|
NMDE4-3-E |
Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
1880 |
0.33 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.48 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.47 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
82 |
0.41 |
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)
|
4.72 |
0.54 |
-42.47 |
2 |
2 |
1 |
24 |
322.472 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
-
- API0002093
- API0006512
- API0009434
-
-
And 6 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)
|
1.41 |
-0.9 |
-49.08 |
2 |
4 |
1 |
43 |
300.378 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 5 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
700 |
0.34 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
0.39 |
Binding ≤ 10μM
|
PDE4C-1-E |
Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
0.39 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
95 |
0.39 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
180 |
0.38 |
Binding ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 4), Other |
Other |
3467 |
0.31 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
4500 |
0.30 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
6120 |
0.29 |
Functional ≤ 10μM |
Z50592-1-O |
Oryctolagus Cuniculus (cluster #1 Of 8), Other |
Other |
800 |
0.34 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
1000 |
0.34 |
Functional ≤ 10μM
|
Z80566-1-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other |
Other |
3630 |
0.30 |
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)
|
3.37 |
10.45 |
-42.84 |
0 |
5 |
-1 |
82 |
342.415 |
5 |
↓
|
|
|
Analogs
-
155525
-
-
1735106
-
-
2539817
-
-
27518486
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 31 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT4R-1-E |
Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT5A-1-E |
Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT5B-1-E |
Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4500 |
0.37 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.50 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.50 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
63 |
0.50 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8700 |
0.35 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.57 |
Binding ≤ 10μM
|
DRD4-3-E |
Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
860 |
0.42 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
860 |
0.42 |
Binding ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
2399 |
0.39 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
302 |
0.46 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
302 |
0.46 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
302 |
0.46 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
302 |
0.46 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
24 |
0.53 |
Functional ≤ 10μM |
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.57 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6 |
0.58 |
Functional ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
110 |
0.49 |
Functional ≤ 10μM
|
DRD2-2-E |
Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic |
Eukaryotes |
98 |
0.49 |
Binding ≤ 10μM |
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
7750 |
0.36 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
23 |
0.53 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
1995 |
0.40 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
44 |
0.51 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
70 |
0.50 |
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)
|
2.89 |
5.76 |
-43.96 |
3 |
3 |
1 |
45 |
268.336 |
0 |
↓
|
Mid
Mid (pH 6-8)
|
2.89 |
3.41 |
-8.79 |
2 |
3 |
0 |
44 |
267.328 |
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)
|
4.36 |
12.63 |
-8.61 |
1 |
3 |
0 |
28 |
450.504 |
6 |
↓
|
|
|
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)
|
4.36 |
12.65 |
-8.78 |
1 |
3 |
0 |
28 |
450.504 |
6 |
↓
|
|
|
Analogs
-
6091848
-
-
36489899
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 67 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2A-3-E |
Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2B-4-E |
Alpha-2b Adrenergic Receptor (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADA2C-3-E |
Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
61 |
0.92 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY3-2-E |
Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY4-2-E |
Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY5-2-E |
Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY6-2-E |
Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.67 |
Binding ≤ 10μM
|
ADRB1-2-E |
Beta-1 Adrenergic Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
10000 |
0.64 |
Binding ≤ 10μM
|
D4A3N4-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
7 |
1.04 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
9 |
1.02 |
Binding ≤ 10μM
|
DRD4-2-E |
Dopamine D4 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
5340 |
0.67 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5340 |
0.67 |
Binding ≤ 10μM
|
MTR1A-2-E |
Melatonin Receptor 1A (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7100 |
0.66 |
Binding ≤ 10μM |
MTR1B-2-E |
Melatonin Receptor 1B (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
9100 |
0.64 |
Binding ≤ 10μM |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
OPRK-2-E |
Kappa Opioid Receptor (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
Q8CFM9-1-E |
Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Binding ≤ 10μM
|
Q9WTR4-2-E |
Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7 |
1.04 |
Binding ≤ 10μM
|
SC6A3-3-E |
Dopamine Transporter (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
6400 |
0.66 |
Binding ≤ 10μM
|
SGMR1-4-E |
Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic |
Eukaryotes |
3045 |
0.70 |
Binding ≤ 10μM
|
ARP19-1-E |
Cyclic AMP Phosphoprotein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3500 |
0.69 |
Functional ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
35 |
0.95 |
Functional ≤ 10μM
|
DRD2-1-E |
Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
1.06 |
Functional ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
1.11 |
Functional ≤ 10μM
|
DRD2-3-E |
Dopamine D2 Receptor (cluster #3 Of 24), Eukaryotic |
Eukaryotes |
843 |
0.77 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
29 |
0.96 |
Binding ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
10000 |
0.64 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
1700 |
0.73 |
Functional ≤ 10μM
|
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
76 |
0.91 |
Functional ≤ 10μM
|
Z50594-6-O |
Mus Musculus (cluster #6 Of 9), Other |
Other |
10000 |
0.64 |
Functional ≤ 10μM
|
Z50597-12-O |
Rattus Norvegicus (cluster #12 Of 12), Other |
Other |
5268 |
0.67 |
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)
|
-0.05 |
-1.62 |
-50.24 |
5 |
3 |
1 |
68 |
154.189 |
2 |
↓
|
|
|
Analogs
-
2000919
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 39 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
O77823-1-E |
Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
740 |
0.43 |
Binding ≤ 10μM
|
PDE1A-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
800 |
0.43 |
Binding ≤ 10μM
|
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
740 |
0.43 |
Binding ≤ 10μM
|
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4000 |
0.38 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
40 |
0.52 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.42 |
Binding ≤ 10μM
|
PDE4C-1-E |
Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
PDE4C-1-E |
Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
3690 |
0.38 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
622 |
0.43 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.42 |
Binding ≤ 10μM
|
Q864F1-1-E |
Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
720 |
0.43 |
Binding ≤ 10μM
|
Q8VBU5-1-E |
Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
625 |
0.43 |
Functional ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6500 |
0.36 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other |
Other |
150 |
0.48 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
7 |
0.57 |
Binding ≤ 10μM |
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other |
Other |
880 |
0.42 |
Functional ≤ 10μM
|
Z100489-1-O |
Eosinophils (Eosinophils) (cluster #1 Of 1), Other |
Other |
6500 |
0.36 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
340 |
0.45 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
660 |
0.43 |
Functional ≤ 10μM |
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
4 |
0.59 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
40 |
0.52 |
Functional ≤ 10μM
|
Z80566-1-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other |
Other |
1230 |
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)
|
2.67 |
5.43 |
-11.26 |
1 |
4 |
0 |
48 |
275.348 |
4 |
↓
|
|
|
Analogs
-
4982
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 35 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
O77823-1-E |
Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
740 |
0.43 |
Binding ≤ 10μM
|
PDE1A-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
800 |
0.43 |
Binding ≤ 10μM
|
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
740 |
0.43 |
Binding ≤ 10μM
|
PDE4A-1-E |
Phosphodiesterase 4A (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.42 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
PDE4C-1-E |
Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
PDE4C-1-E |
Phosphodiesterase 4C (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
930 |
0.42 |
Binding ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1400 |
0.41 |
Binding ≤ 10μM
|
Q864F1-1-E |
Phosphodiesterase 5 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
720 |
0.43 |
Binding ≤ 10μM
|
Q8VBU5-1-E |
Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
PDE4B-1-E |
Phosphodiesterase 4B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
625 |
0.43 |
Functional ≤ 10μM
|
PDE4D-1-E |
Phosphodiesterase 4D (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6500 |
0.36 |
Functional ≤ 10μM
|
Z100081-1-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 1), Other |
Other |
150 |
0.48 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
7 |
0.57 |
Binding ≤ 10μM |
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other |
Other |
880 |
0.42 |
Functional ≤ 10μM
|
Z100489-1-O |
Eosinophils (Eosinophils) (cluster #1 Of 1), Other |
Other |
6500 |
0.36 |
Functional ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
340 |
0.45 |
Functional ≤ 10μM
|
Z50587-4-O |
Homo Sapiens (cluster #4 Of 9), Other |
Other |
660 |
0.43 |
Functional ≤ 10μM |
Z50592-3-O |
Oryctolagus Cuniculus (cluster #3 Of 8), Other |
Other |
4 |
0.59 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
40 |
0.52 |
Functional ≤ 10μM
|
Z80566-1-O |
U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other |
Other |
1230 |
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)
|
2.67 |
5.44 |
-11.23 |
1 |
4 |
0 |
48 |
275.348 |
4 |
↓
|
Ref
Reference (pH 7)
|
2.85 |
2.11 |
-7.58 |
1 |
4 |
0 |
51 |
275.348 |
4 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 26 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1B-1-E |
Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1D-1-E |
Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT1E-1-E |
Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT1F-1-E |
Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
580 |
0.44 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
5 |
0.58 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
4 |
0.59 |
Binding ≤ 10μM
|
5HT3A-1-E |
Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Binding ≤ 10μM
|
5HT3B-2-E |
Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
70 |
0.50 |
Binding ≤ 10μM
|
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
55 |
0.51 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8010 |
0.36 |
Binding ≤ 10μM
|
ACM5-2-E |
Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
1900 |
0.40 |
Binding ≤ 10μM
|
ADA1A-1-E |
Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
ADA1B-1-E |
Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
43 |
0.52 |
Binding ≤ 10μM
|
ADA1D-1-E |
Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
43 |
0.52 |
Binding ≤ 10μM
|
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
19 |
0.54 |
Binding ≤ 10μM
|
ADA2B-1-E |
Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
76 |
0.50 |
Binding ≤ 10μM
|
ADA2C-1-E |
Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
76 |
0.50 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
71 |
0.50 |
Binding ≤ 10μM
|
DRD1-1-E |
Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1420 |
0.41 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2841 |
0.39 |
Binding ≤ 10μM
|
HRH1-2-E |
Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
2 |
0.61 |
Binding ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Binding ≤ 10μM
|
HRH3-2-E |
Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
14 |
0.55 |
Binding ≤ 10μM
|
HRH4-1-E |
Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
14 |
0.55 |
Binding ≤ 10μM
|
Q9WTR4-1-E |
Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
26 |
0.53 |
Binding ≤ 10μM
|
SC6A4-3-E |
Serotonin Transporter (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2900 |
0.39 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5500 |
0.37 |
Binding ≤ 10μM
|
ADCY1-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
190 |
0.47 |
Functional ≤ 10μM
|
HRH2-1-E |
Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
880 |
0.42 |
Functional ≤ 10μM
|
DRD2-15-E |
Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic |
Eukaryotes |
828 |
0.43 |
Binding ≤ 10μM
|
Z104304-1-O |
Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other |
Other |
99 |
0.49 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
26 |
0.53 |
Binding ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
5012 |
0.37 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
3 |
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)
|
3.62 |
10.31 |
-40.2 |
1 |
2 |
1 |
8 |
265.38 |
0 |
↓
|
Hi
High (pH 8-9.5)
|
3.20 |
6.56 |
-36.76 |
5 |
7 |
1 |
106 |
476.454 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
-
- CHM0293165
- API0006874
- API0003431
-
-
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2A-1-E |
Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3 |
0.57 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
90 |
0.47 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
487 |
0.42 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
86 |
0.47 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
487 |
0.42 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
70 |
0.48 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
487 |
0.42 |
Binding ≤ 10μM
|
OPRX-1-E |
Nociceptin Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
14 |
0.52 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
9 |
0.54 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
487 |
0.42 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
65 |
0.48 |
Functional ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
65 |
0.48 |
Functional ≤ 10μM
|
OPRM-1-E |
Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
57 |
0.48 |
Functional ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
29 |
0.50 |
Functional ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
200 |
0.45 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
80 |
0.47 |
Functional ≤ 10μM
|
Z50594-1-O |
Mus Musculus (cluster #1 Of 9), Other |
Other |
644 |
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)
|
1.10 |
-2.87 |
-49.82 |
3 |
4 |
1 |
54 |
286.351 |
0 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 57 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
5HT1A-1-E |
Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
372 |
0.43 |
Binding ≤ 10μM
|
5HT2A-1-E |
Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.54 |
Binding ≤ 10μM
|
5HT2B-1-E |
Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
52 |
0.49 |
Binding ≤ 10μM
|
5HT2C-1-E |
Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
27 |
0.50 |
Binding ≤ 10μM |
5HT6R-1-E |
Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
50 |
0.49 |
Binding ≤ 10μM
|
5HT7R-1-E |
Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
27 |
0.50 |
Binding ≤ 10μM |
ADCY2-2-E |
Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
ADCY3-2-E |
Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
ADCY4-2-E |
Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
ADCY5-2-E |
Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
ADCY6-2-E |
Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
CALM-2-E |
Calmodulin (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
7260 |
0.34 |
Binding ≤ 10μM
|
D4A3N4-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
118 |
0.46 |
Binding ≤ 10μM
|
DRD1-2-E |
Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
34 |
0.50 |
Binding ≤ 10μM
|
DRD3-1-E |
Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
7 |
0.54 |
Binding ≤ 10μM
|
DRD4-1-E |
Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
10 |
0.53 |
Binding ≤ 10μM
|
DRD5-1-E |
Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
10 |
0.53 |
Binding ≤ 10μM
|
HRH1-1-E |
Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4 |
0.56 |
Binding ≤ 10μM
|
KCNH2-2-E |
HERG (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
5830 |
0.35 |
Binding ≤ 10μM
|
MDR1-2-E |
P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMD3A-5-E |
Glutamate [NMDA] Receptor Subunit 3A (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMD3B-5-E |
Glutamate [NMDA] Receptor Subunit 3B (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMDE1-5-E |
Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMDE2-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMDE3-1-E |
Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMDE4-5-E |
Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #5 Of 6), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
NMDZ1-6-E |
Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #6 Of 6), Eukaryotic |
Eukaryotes |
600 |
0.41 |
Binding ≤ 10μM
|
PRIO-1-E |
Prion Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2000 |
0.38 |
Binding ≤ 10μM
|
Q8CFM9-1-E |
Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
79 |
0.47 |
Binding ≤ 10μM
|
SCN1A-1-E |
Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4300 |
0.36 |
Binding ≤ 10μM
|
SCN2A-1-E |
Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4300 |
0.36 |
Binding ≤ 10μM
|
SCN3A-1-E |
Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4300 |
0.36 |
Binding ≤ 10μM
|
SCN8A-1-E |
Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
4300 |
0.36 |
Binding ≤ 10μM
|
TRPV1-2-E |
Vanilloid Receptor (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Binding ≤ 10μM
|
TYTR-1-E |
Trypanothione Reductase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5800 |
0.35 |
Binding ≤ 10μM
|
ADCY2-1-E |
Adenylate Cyclase Type II (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
ADCY3-1-E |
Adenylate Cyclase Type III (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
ADCY4-1-E |
Adenylate Cyclase Type IV (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
ADCY5-1-E |
Adenylate Cyclase Type V (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
ADCY6-1-E |
Adenylate Cyclase Type VI (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
ADCY8-1-E |
Adenylate Cyclase Type VIII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
D4A3N4-1-E |
Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
KCNH2-1-E |
HERG (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
1470 |
0.39 |
Functional ≤ 10μM
|
Q8CFM9-1-E |
Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1300 |
0.39 |
Functional ≤ 10μM
|
TRPV1-1-E |
Vanilloid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
520 |
0.42 |
Functional ≤ 10μM
|
ADO-1-E |
Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
570 |
0.42 |
ADME/T ≤ 10μM
|
CP2D6-1-E |
Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7000 |
0.34 |
ADME/T ≤ 10μM
|
DRD2-14-E |
Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic |
Eukaryotes |
10 |
0.53 |
Binding ≤ 10μM
|
PDR5-1-F |
Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal |
Fungi |
4500 |
0.36 |
Binding ≤ 10μM
|
Z104302-1-O |
Glutamate NMDA Receptor (cluster #1 Of 7), Other |
Other |
1300 |
0.39 |
Binding ≤ 10μM
|
Z104303-1-O |
Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other |
Other |
61 |
0.48 |
Binding ≤ 10μM
|
Z104304-2-O |
Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other |
Other |
6 |
0.55 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
51 |
0.49 |
Binding ≤ 10μM
|
Z101682-1-O |
BK Polyomavirus (cluster #1 Of 2), Other |
Other |
7600 |
0.34 |
Functional ≤ 10μM
|
Z102380-3-O |
Ileum (cluster #3 Of 3), Other |
Other |
180 |
0.45 |
Functional ≤ 10μM
|
Z50425-2-O |
Plasmodium Falciparum (cluster #2 Of 22), Other |
Other |
3981 |
0.36 |
Functional ≤ 10μM
|
Z50597-9-O |
Rattus Norvegicus (cluster #9 Of 12), Other |
Other |
180 |
0.45 |
Functional ≤ 10μM
|
Z50636-3-O |
Sindbis Virus (cluster #3 Of 3), Other |
Other |
8200 |
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)
|
5.03 |
11.52 |
-43.38 |
1 |
2 |
1 |
9 |
319.881 |
4 |
↓
|
|
|
Analogs
-
3977940
-
-
4475310
-
-
1772
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 24 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)
|
1.12 |
3.75 |
-57.02 |
3 |
5 |
1 |
71 |
328.388 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
1.12 |
1.61 |
-13.48 |
2 |
5 |
0 |
70 |
327.38 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.30 |
Binding ≤ 10μM
|
OPRK-1-E |
Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
4570 |
0.19 |
Binding ≤ 10μM
|
OPRM-1-E |
Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9 |
0.28 |
Binding ≤ 10μM
|
PDYN-1-E |
Proenkephalin B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.29 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
8 |
0.28 |
Binding ≤ 10μM
|
OPRD-1-E |
Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
11 |
0.28 |
Functional ≤ 10μM
|
OPRM-1-E |
Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
246 |
0.23 |
Functional ≤ 10μM
|
Z100254-1-O |
Monoclonal Antibody (mAb) 3E7 (cluster #1 Of 1), Other |
Other |
18 |
0.27 |
Binding ≤ 10μM |
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 5), Other |
Other |
11 |
0.28 |
Binding ≤ 10μM
|
Z50512-1-O |
Cavia Porcellus (cluster #1 Of 7), Other |
Other |
246 |
0.23 |
Functional ≤ 10μM
|
Z50594-4-O |
Mus Musculus (cluster #4 Of 9), Other |
Other |
9 |
0.28 |
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)
|
-0.85 |
2.27 |
-55.92 |
7 |
12 |
-1 |
203 |
554.624 |
15 |
↓
|
|
|
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)
|
4.14 |
12.35 |
-33.84 |
1 |
1 |
1 |
4 |
296.459 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
4.14 |
11.3 |
-4.12 |
0 |
1 |
0 |
3 |
295.451 |
2 |
↓
|
|