|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
1500 |
0.63 |
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)
|
3.78 |
6.65 |
-3.2 |
0 |
1 |
0 |
13 |
254.152 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
3.78 |
6.93 |
-32.43 |
1 |
1 |
1 |
14 |
255.16 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
710 |
0.61 |
ADME/T ≤ 10μM
|
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
9800 |
0.50 |
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)
|
2.46 |
3.38 |
-10.44 |
1 |
4 |
0 |
59 |
188.186 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.46 |
3.66 |
-40.55 |
2 |
4 |
1 |
60 |
189.194 |
2 |
↓
|
|
|
Analogs
-
34427699
-
Draw
Identity
99%
90%
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70%
Vendors
And 12 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
7700 |
0.60 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.52 |
4.59 |
-6.58 |
0 |
2 |
0 |
26 |
156.188 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.52 |
4.82 |
-33.75 |
1 |
2 |
1 |
27 |
157.196 |
1 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
4500 |
0.62 |
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)
|
3.21 |
5.7 |
-3.77 |
0 |
1 |
0 |
13 |
240.125 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
3.21 |
5.99 |
-34.13 |
1 |
1 |
1 |
14 |
241.133 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
80 |
0.76 |
ADME/T ≤ 10μM
|
CP2C9-3-E |
Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
8900 |
0.54 |
ADME/T ≤ 10μM
|
CP2CJ-1-E |
Cytochrome P450 2C19 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2000 |
0.61 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.87 |
3.65 |
-48.44 |
3 |
2 |
1 |
41 |
191.279 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.87 |
3.92 |
-87.82 |
4 |
2 |
2 |
42 |
192.287 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
790 |
0.66 |
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)
|
2.47 |
0.23 |
-7.5 |
0 |
2 |
0 |
30 |
189.239 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
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70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
620 |
0.79 |
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)
|
0.41 |
5.12 |
-7.99 |
0 |
3 |
0 |
31 |
145.165 |
1 |
↓
|
Mid
Mid (pH 6-8)
|
0.41 |
5.62 |
-35.8 |
1 |
3 |
1 |
32 |
146.173 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
0.41 |
5.41 |
-41.81 |
1 |
3 |
1 |
32 |
146.173 |
1 |
↓
|
|
|
Analogs
-
34427699
-
Draw
Identity
99%
90%
80%
70%
Vendors
And 3 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
2700 |
0.60 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.97 |
5.22 |
-6.4 |
0 |
2 |
0 |
26 |
170.215 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.97 |
5.45 |
-32.04 |
1 |
2 |
1 |
27 |
171.223 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 10 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
7800 |
0.65 |
ADME/T ≤ 10μM
|
CP2E1-2-E |
Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
4100 |
0.69 |
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)
|
2.44 |
0.15 |
-4.63 |
0 |
1 |
0 |
13 |
161.229 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.44 |
0.25 |
-33.68 |
1 |
1 |
1 |
14 |
162.237 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 8 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
6600 |
0.60 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.59 |
4.37 |
-6.47 |
0 |
2 |
0 |
26 |
156.188 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
1.59 |
4.83 |
-37.7 |
1 |
2 |
1 |
27 |
157.196 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
5600 |
0.57 |
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)
|
2.02 |
2.91 |
-7.1 |
1 |
2 |
0 |
33 |
191.255 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.02 |
3.18 |
-36.84 |
2 |
2 |
1 |
34 |
192.263 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
400 |
0.69 |
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)
|
0.45 |
1.9 |
-54.15 |
3 |
4 |
1 |
67 |
176.199 |
2 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
700 |
0.78 |
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)
|
2.25 |
5.11 |
-5.23 |
0 |
1 |
0 |
13 |
161.229 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.25 |
5.4 |
-33.49 |
1 |
1 |
1 |
14 |
162.237 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
8600 |
0.51 |
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)
|
2.58 |
6.03 |
-7.55 |
0 |
2 |
0 |
30 |
203.266 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.58 |
6.3 |
-42.28 |
1 |
2 |
1 |
31 |
204.274 |
2 |
↓
|
|
|
Analogs
-
2392664
-
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
3200 |
0.70 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.72 |
3.65 |
-6.72 |
0 |
2 |
0 |
26 |
162.217 |
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 |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
600 |
0.62 |
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)
|
2.24 |
5.53 |
-42.7 |
2 |
2 |
1 |
29 |
205.306 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.24 |
5.8 |
-82.82 |
3 |
2 |
2 |
31 |
206.314 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
300 |
0.70 |
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)
|
0.34 |
0.65 |
-46.16 |
4 |
4 |
1 |
69 |
175.215 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 11 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
3300 |
0.70 |
ADME/T ≤ 10μM
|
CP2E1-2-E |
Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
9700 |
0.64 |
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)
|
3.32 |
1.14 |
-3.46 |
0 |
0 |
0 |
0 |
160.241 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 2 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
4100 |
0.63 |
ADME/T ≤ 10μM
|
CP2E1-2-E |
Cytochrome P450 2E1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
9600 |
0.59 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.94 |
4.27 |
-6.81 |
0 |
2 |
0 |
26 |
176.244 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CP2A6-4-E |
Cytochrome P450 2A6 (cluster #4 Of 5), Eukaryotic |
Eukaryotes |
40 |
0.80 |
ADME/T ≤ 10μM
|
CP2C9-3-E |
Cytochrome P450 2C9 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
5900 |
0.56 |
ADME/T ≤ 10μM
|
CP2D6-2-E |
Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5700 |
0.56 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.23 |
2.65 |
-48.73 |
3 |
3 |
1 |
54 |
175.211 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.23 |
2.93 |
-89.93 |
4 |
3 |
2 |
55 |
176.219 |
2 |
↓
|
|