|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
2.31 |
6.07 |
-50.92 |
1 |
4 |
-1 |
69 |
239.254 |
3 |
↓
|
Lo
Low (pH 4.5-6)
|
2.31 |
6.33 |
-52.54 |
2 |
4 |
0 |
70 |
240.262 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.63 |
8.18 |
-9.28 |
1 |
3 |
0 |
47 |
276.376 |
9 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80901-1-O |
HaCaT (Keratinocytes) (cluster #1 Of 2), Other |
Other |
2100 |
0.32 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80901 |
Z80901
|
HaCaT (Keratinocytes) |
2100 |
0.32 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Mid
Mid (pH 6-8)
|
1.59 |
5.79 |
-89.07 |
1 |
7 |
-2 |
127 |
342.303 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
1.01 |
4.25 |
-18.97 |
2 |
7 |
0 |
118 |
344.319 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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 |
Mid
Mid (pH 6-8)
|
7.90 |
18.51 |
-6.65 |
0 |
4 |
0 |
68 |
536.797 |
11 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AOFA-2-E |
Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
12 |
0.69 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.68 |
3.61 |
-6.89 |
1 |
3 |
0 |
37 |
214.268 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
4.94 |
-100.78 |
3 |
3 |
2 |
40 |
216.284 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.75 |
9.24 |
-3.9 |
2 |
3 |
0 |
50 |
460.743 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
3.04 |
4.37 |
-14.47 |
4 |
8 |
0 |
141 |
562.744 |
7 |
↓
|
|
|
Analogs
-
43510171
-
-
43510173
-
Draw
Identity
99%
90%
80%
70%
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)
|
2.51 |
5.68 |
-47.73 |
1 |
3 |
-1 |
60 |
249.33 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
2.51 |
3.87 |
-6.61 |
2 |
3 |
0 |
58 |
250.338 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.60 |
13.52 |
-55.8 |
0 |
3 |
-1 |
57 |
453.687 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
4.86 |
-2.44 |
-131.58 |
5 |
6 |
2 |
75 |
477.649 |
5 |
↓
|
|
|
Analogs
-
39293733
-
-
39293735
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.07 |
5.98 |
-50.1 |
1 |
4 |
-1 |
70 |
249.286 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
3.40 |
6.73 |
-0.49 |
0 |
0 |
0 |
0 |
136.238 |
0 |
↓
|
|
|
Analogs
-
1530690
-
-
1849472
-
-
8602413
-
-
13319948
-
-
44699472
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
5 |
0.42 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic |
Eukaryotes |
8 |
0.40 |
Binding ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
3900 |
0.27 |
Binding ≤ 10μM
|
KCNH2-2-E |
HERG (cluster #2 Of 5), Eukaryotic |
Eukaryotes |
1585 |
0.29 |
Binding ≤ 10μM
|
MDR1-1-E |
P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
100 |
0.35 |
Binding ≤ 10μM
|
O77823-1-E |
Phosphodiesterase 4A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6800 |
0.26 |
Binding ≤ 10μM
|
PDE1A-1-E |
Phosphodiesterase 1A (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6800 |
0.26 |
Binding ≤ 10μM
|
PDE1B-1-E |
Phosphodiesterase 1B (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6750 |
0.26 |
Binding ≤ 10μM
|
PDE1C-1-E |
Phosphodiesterase 1C (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
6800 |
0.26 |
Binding ≤ 10μM
|
Q8AWE3-1-E |
Serine-threonine Protein Phosphatase 2A Regulatory Subunit (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3400 |
0.27 |
Binding ≤ 10μM
|
SGMR1-1-E |
Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
35 |
0.37 |
Binding ≤ 10μM
|
ESR1-1-E |
Estrogen Receptor Alpha (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
904 |
0.30 |
Functional ≤ 10μM
|
ESR2-1-E |
Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
904 |
0.30 |
Functional ≤ 10μM
|
CP2B6-2-E |
Cytochrome P450 2B6 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
900 |
0.30 |
ADME/T ≤ 10μM
|
CP3A4-2-E |
Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic |
Eukaryotes |
200 |
0.33 |
ADME/T ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
1500 |
0.29 |
Binding ≤ 10μM
|
Z100267-1-O |
Anti-estrogen Binding Site (AEBS) (cluster #1 Of 1), Other |
Other |
12 |
0.40 |
Binding ≤ 10μM
|
Z50425-11-O |
Plasmodium Falciparum (cluster #11 Of 22), Other |
Other |
7943 |
0.26 |
Functional ≤ 10μM
|
Z80132-2-O |
EL4 (Thymoma Cells) (cluster #2 Of 2), Other |
Other |
535 |
0.31 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
904 |
0.30 |
Functional ≤ 10μM
|
Z80227-1-O |
MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other |
Other |
2000 |
0.28 |
Functional ≤ 10μM
|
Z80231-2-O |
MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
7200 |
0.26 |
Functional ≤ 10μM
|
Z80296-1-O |
MVLN (cluster #1 Of 1), Other |
Other |
300 |
0.33 |
Functional ≤ 10μM
|
Z80712-2-O |
T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other |
Other |
1000 |
0.30 |
Functional ≤ 10μM
|
Z81068-1-O |
Ishikawa (Uterine Carcinoma Cells) (cluster #1 Of 1), Other |
Other |
420 |
0.32 |
Functional ≤ 10μM
|
Z81245-1-O |
MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
50 |
0.37 |
Functional ≤ 10μM
|
Z81252-1-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other |
Other |
9860 |
0.25 |
Functional ≤ 10μM
|
Z80936-1-O |
HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other |
Other |
10000 |
0.25 |
ADME/T ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EBP_HUMAN |
Q15125
|
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human |
5 |
0.42 |
Binding ≤ 1μM
|
Z100267 |
Z100267
|
Anti-estrogen Binding Site (AEBS) |
1 |
0.45 |
Binding ≤ 1μM
|
ESR1_HUMAN |
P03372
|
Estrogen Receptor Alpha, Human |
100 |
0.35 |
Binding ≤ 1μM
|
ESR2_HUMAN |
Q92731
|
Estrogen Receptor Beta, Human |
11.9 |
0.40 |
Binding ≤ 1μM
|
MDR1_HUMAN |
P08183
|
P-glycoprotein 1, Human |
100 |
0.35 |
Binding ≤ 1μM
|
SGMR1_HUMAN |
Q99720
|
Sigma Opioid Receptor, Human |
35 |
0.37 |
Binding ≤ 1μM
|
EBP_HUMAN |
Q15125
|
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human |
5 |
0.42 |
Binding ≤ 10μM
|
Z100267 |
Z100267
|
Anti-estrogen Binding Site (AEBS) |
1 |
0.45 |
Binding ≤ 10μM
|
ERG2_YEAST |
P32352
|
C-8 Sterol Isomerase, Yeast |
1500 |
0.29 |
Binding ≤ 10μM
|
ESR1_HUMAN |
P03372
|
Estrogen Receptor Alpha, Human |
100 |
0.35 |
Binding ≤ 10μM
|
ESR2_HUMAN |
Q92731
|
Estrogen Receptor Beta, Human |
11.9 |
0.40 |
Binding ≤ 10μM
|
KCNH2_HUMAN |
Q12809
|
HERG, Human |
1584.89319 |
0.29 |
Binding ≤ 10μM
|
MDR1_HUMAN |
P08183
|
P-glycoprotein 1, Human |
100 |
0.35 |
Binding ≤ 10μM
|
PDE1A_HUMAN |
P54750
|
Phosphodiesterase 1A, Human |
6750 |
0.26 |
Binding ≤ 10μM
|
PDE1B_RAT |
Q01066
|
Phosphodiesterase 1B, Rat |
6750 |
0.26 |
Binding ≤ 10μM
|
PDE1B_HUMAN |
Q01064
|
Phosphodiesterase 1B, Human |
6750 |
0.26 |
Binding ≤ 10μM
|
PDE1C_HUMAN |
Q14123
|
Phosphodiesterase 1C, Human |
6750 |
0.26 |
Binding ≤ 10μM
|
O77823_PIG |
O77823
|
Phosphodiesterase 4A, Pig |
6800 |
0.26 |
Binding ≤ 10μM
|
Q8AWE3_CHICK |
Q8AWE3
|
Serine-threonine Protein Phosphatase 2A Regulatory Subunit, Chick |
3400 |
0.27 |
Binding ≤ 10μM
|
SGMR1_HUMAN |
Q99720
|
Sigma Opioid Receptor, Human |
35 |
0.37 |
Binding ≤ 10μM
|
Z80132 |
Z80132
|
EL4 (Thymoma Cells) |
535 |
0.31 |
Functional ≤ 10μM
|
ESR1_HUMAN |
P03372
|
Estrogen Receptor Alpha, Human |
2540 |
0.28 |
Functional ≤ 10μM
|
ESR2_HUMAN |
Q92731
|
Estrogen Receptor Beta, Human |
1660 |
0.29 |
Functional ≤ 10μM
|
Z81068 |
Z81068
|
Ishikawa (Uterine Carcinoma Cells) |
170 |
0.34 |
Functional ≤ 10μM
|
Z80224 |
Z80224
|
MCF7 (Breast Carcinoma Cells) |
0.11 |
0.50 |
Functional ≤ 10μM
|
Z80227 |
Z80227
|
MCF7-ADR (Breast Carcinoma Cells) |
2000 |
0.28 |
Functional ≤ 10μM
|
Z80231 |
Z80231
|
MCF7S (Breast Carcinoma Cells) |
7200 |
0.26 |
Functional ≤ 10μM
|
Z81252 |
Z81252
|
MDA-MB-231 (Breast Adenocarcinoma Cells) |
10000 |
0.25 |
Functional ≤ 10μM
|
Z81245 |
Z81245
|
MDA-MB-435 (Breast Carcinoma Cells) |
50 |
0.37 |
Functional ≤ 10μM
|
Z80296 |
Z80296
|
MVLN |
300 |
0.33 |
Functional ≤ 10μM
|
Z50425 |
Z50425
|
Plasmodium Falciparum |
7943.28235 |
0.25 |
Functional ≤ 10μM
|
Z80712 |
Z80712
|
T47D (Breast Carcinoma Cells) |
1000 |
0.30 |
Functional ≤ 10μM
|
CP2B6_HUMAN |
P20813
|
Cytochrome P450 2B6, Human |
900 |
0.30 |
ADME/T ≤ 10μM
|
CP3A4_HUMAN |
P08684
|
Cytochrome P450 3A4, Human |
200 |
0.33 |
ADME/T ≤ 10μM
|
Z80936 |
Z80936
|
HEK293 (Embryonic Kidney Fibroblasts) |
10000 |
0.25 |
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)
|
6.06 |
15.81 |
-35.9 |
1 |
2 |
1 |
14 |
372.532 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
6.06 |
13.36 |
-4.97 |
0 |
2 |
0 |
12 |
371.524 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HDAC3-3-E |
Histone Deacetylase 3 (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
9000 |
1.18 |
Binding ≤ 10μM |
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.00 |
3.61 |
-43.26 |
0 |
2 |
-1 |
40 |
87.098 |
2 |
↓
|
|
|
Analogs
-
39296029
-
-
39261896
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PGH1-1-E |
Cyclooxygenase-1 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
100 |
0.43 |
Binding ≤ 10μM
|
PGH2-1-E |
Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic |
Eukaryotes |
100 |
0.43 |
Binding ≤ 10μM
|
Z50597-1-O |
Rattus Norvegicus (cluster #1 Of 12), Other |
Other |
100 |
0.43 |
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)
|
2.06 |
3.62 |
-52.26 |
1 |
7 |
-1 |
102 |
330.345 |
2 |
↓
|
Mid
Mid (pH 6-8)
|
0.48 |
4.62 |
-20.35 |
1 |
7 |
0 |
96 |
331.353 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-3-E |
Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5320 |
0.22 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
5630 |
0.22 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
6.54 |
14.58 |
-52.43 |
0 |
3 |
-1 |
57 |
453.687 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.54 |
12.61 |
-7.5 |
1 |
3 |
0 |
54 |
454.695 |
1 |
↓
|
|
|
Analogs
-
1661
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z103204-1-O |
A427 (cluster #1 Of 4), Other |
Other |
5130 |
0.39 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
10000 |
0.37 |
Functional ≤ 10μM
|
Z50587-3-O |
Homo Sapiens (cluster #3 Of 9), Other |
Other |
3240 |
0.40 |
Functional ≤ 10μM
|
Z80008-2-O |
5637 (Epithelial Bladder Carcinoma Cells) (cluster #2 Of 3), Other |
Other |
310 |
0.48 |
Functional ≤ 10μM
|
Z80035-2-O |
B16 (Melanoma Cells) (cluster #2 Of 7), Other |
Other |
2200 |
0.42 |
Functional ≤ 10μM
|
Z80064-7-O |
CCRF-CEM (T-cell Leukemia) (cluster #7 Of 9), Other |
Other |
6170 |
0.38 |
Functional ≤ 10μM
|
Z80112-1-O |
DAN-G (cluster #1 Of 2), Other |
Other |
2650 |
0.41 |
Functional ≤ 10μM
|
Z80156-4-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #4 Of 12), Other |
Other |
2040 |
0.42 |
Functional ≤ 10μM
|
Z80193-10-O |
L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other |
Other |
981 |
0.44 |
Functional ≤ 10μM
|
Z80211-2-O |
LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other |
Other |
4900 |
0.39 |
Functional ≤ 10μM
|
Z80224-1-O |
MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other |
Other |
5700 |
0.39 |
Functional ≤ 10μM
|
Z80231-2-O |
MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other |
Other |
300 |
0.48 |
Functional ≤ 10μM
|
Z80285-2-O |
MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other |
Other |
3240 |
0.40 |
Functional ≤ 10μM
|
Z80362-3-O |
P388 (Lymphoma Cells) (cluster #3 Of 8), Other |
Other |
220 |
0.49 |
Functional ≤ 10μM
|
Z80473-1-O |
SISO (cluster #1 Of 2), Other |
Other |
1000 |
0.44 |
Functional ≤ 10μM
|
Z80604-1-O |
YAPC (cluster #1 Of 2), Other |
Other |
5950 |
0.39 |
Functional ≤ 10μM
|
Z80807-1-O |
D283 Cell Line (cluster #1 Of 1), Other |
Other |
6800 |
0.38 |
Functional ≤ 10μM
|
Z80874-3-O |
CEM (T-cell Leukemia) (cluster #3 Of 7), Other |
Other |
2500 |
0.41 |
Functional ≤ 10μM
|
Z80887-1-O |
H2981 Cell Line (cluster #1 Of 1), Other |
Other |
5000 |
0.39 |
Functional ≤ 10μM
|
Z81072-6-O |
Jurkat (Acute Leukemic T-cells) (cluster #6 Of 10), Other |
Other |
2200 |
0.42 |
Functional ≤ 10μM
|
Z81235-1-O |
M4Beu Cell Line (cluster #1 Of 1), Other |
Other |
1200 |
0.44 |
Functional ≤ 10μM
|
Z81247-2-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other |
Other |
1900 |
0.42 |
Functional ≤ 10μM
|
Z81252-3-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other |
Other |
5700 |
0.39 |
Functional ≤ 10μM
|
Z81338-1-O |
T-cells (cluster #1 Of 3), Other |
Other |
2200 |
0.42 |
Functional ≤ 10μM
|
Z80874-2-O |
CEM (T-cell Leukemia) (cluster #2 Of 4), Other |
Other |
2470 |
0.41 |
ADME/T ≤ 10μM
|
Z81325-1-O |
SR (Leukemia Cells) (cluster #1 Of 1), Other |
Other |
1860 |
0.42 |
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)
|
0.08 |
6.61 |
-40.9 |
3 |
4 |
0 |
71 |
305.205 |
8 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q7ZJM1-1-V |
Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral |
Viruses |
7300 |
0.21 |
Binding ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Q7ZJM1_9HIV1 |
Q7ZJM1
|
Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 |
4600 |
0.22 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
2.24 |
8.42 |
-97.27 |
2 |
12 |
-2 |
207 |
470.342 |
7 |
↓
|
|
|
Analogs
-
5850156
-
-
5850183
-
-
6424763
-
-
19144226
-
-
19144231
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
HRP1-1-E |
Histidine-rich Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
400 |
0.41 |
Binding ≤ 10μM
|
KCNH2-5-E |
HERG (cluster #5 Of 5), Eukaryotic |
Eukaryotes |
2512 |
0.36 |
Binding ≤ 10μM
|
NQO2-1-E |
Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1500 |
0.37 |
Binding ≤ 10μM
|
PRIO-1-E |
Prion Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
4000 |
0.34 |
Binding ≤ 10μM
|
HRP1-1-E |
Histidine-rich Protein (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
77 |
0.45 |
Functional ≤ 10μM
|
Z100275-1-O |
Hemozoin (cluster #1 Of 1), Other |
Other |
400 |
0.41 |
Binding ≤ 10μM
|
Z100275-1-O |
Hemozoin (cluster #1 Of 1), Other |
Other |
77 |
0.45 |
Functional ≤ 10μM
|
Z100498-2-O |
Hepatocytes (cluster #2 Of 2), Other |
Other |
1900 |
0.36 |
Functional ≤ 10μM
|
Z101682-1-O |
BK Polyomavirus (cluster #1 Of 2), Other |
Other |
1700 |
0.37 |
Functional ≤ 10μM
|
Z102013-2-O |
Plasmodium Malariae (cluster #2 Of 2), Other |
Other |
14 |
0.50 |
Functional ≤ 10μM
|
Z102015-1-O |
Plasmodium Vivax (cluster #1 Of 1), Other |
Other |
90 |
0.45 |
Functional ≤ 10μM
|
Z50136-2-O |
Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other |
Other |
167 |
0.43 |
Functional ≤ 10μM
|
Z50424-2-O |
Cryptosporidium Parvum (cluster #2 Of 2), Other |
Other |
27 |
0.48 |
Functional ≤ 10μM
|
Z50425-3-O |
Plasmodium Falciparum (cluster #3 Of 22), Other |
Other |
100 |
0.45 |
Functional ≤ 10μM
|
Z50426-9-O |
Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other |
Other |
900 |
0.38 |
Functional ≤ 10μM
|
Z50468-2-O |
Giardia Intestinalis (cluster #2 Of 4), Other |
Other |
401 |
0.41 |
Functional ≤ 10μM
|
Z50473-4-O |
Plasmodium Berghei (cluster #4 Of 5), Other |
Other |
72 |
0.45 |
Functional ≤ 10μM
|
Z50474-1-O |
Plasmodium Yoelii (cluster #1 Of 1), Other |
Other |
106 |
0.44 |
Functional ≤ 10μM
|
Z80136-1-O |
FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other |
Other |
0 |
0.00 |
Functional ≤ 10μM
|
Z80682-2-O |
A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other |
Other |
40 |
0.47 |
Functional ≤ 10μM
|
Z81138-1-O |
ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other |
Other |
4000 |
0.34 |
Functional ≤ 10μM
|
Z81247-1-O |
HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other |
Other |
9670 |
0.32 |
Functional ≤ 10μM
|
Z100081-2-O |
PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other |
Other |
5100 |
0.34 |
ADME/T ≤ 10μM
|
Z80186-3-O |
K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other |
Other |
32 |
0.48 |
ADME/T ≤ 10μM
|
Z80291-2-O |
MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other |
Other |
64 |
0.46 |
ADME/T ≤ 10μM
|
Z81020-1-O |
HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other |
Other |
8300 |
0.32 |
ADME/T ≤ 10μM |
Z81115-1-O |
KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other |
Other |
600 |
0.40 |
ADME/T ≤ 10μM
|
Z81135-5-O |
L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other |
Other |
7700 |
0.33 |
ADME/T ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.01 |
10.55 |
-81.48 |
3 |
3 |
2 |
31 |
321.896 |
8 |
↓
|
|
|
|
|
Analogs
-
33737268
-
Draw
Identity
99%
90%
80%
70%
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)
|
1.27 |
4.82 |
-135.41 |
4 |
12 |
-2 |
214 |
472.358 |
11 |
↓
|
|
|
Analogs
-
8762249
-
-
8762252
-
-
8835967
-
-
8835968
-
-
8952537
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
GPBAR-2-E |
G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
4710 |
0.23 |
Functional ≤ 10μM
|
NR1H4-2-E |
Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z100499-2-O |
SARS Coronavirus (cluster #2 Of 2), Other |
Other |
630 |
0.26 |
Functional ≤ 10μM
|
Z103205-2-O |
A431 (cluster #2 Of 4), Other |
Other |
3260 |
0.23 |
Functional ≤ 10μM
|
Z50602-3-O |
Human Herpesvirus 1 (cluster #3 Of 5), Other |
Other |
2500 |
0.24 |
Functional ≤ 10μM
|
Z50652-2-O |
Influenza A Virus (cluster #2 Of 4), Other |
Other |
5700 |
0.22 |
Functional ≤ 10μM
|
Z80186-4-O |
K562 (Erythroleukemia Cells) (cluster #4 Of 11), Other |
Other |
6000 |
0.22 |
Functional ≤ 10μM
|
Z80928-4-O |
HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other |
Other |
2610 |
0.24 |
Functional ≤ 10μM
|
Z81034-2-O |
A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other |
Other |
2980 |
0.23 |
Functional ≤ 10μM
|
Z81252-4-O |
MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #4 Of 11), Other |
Other |
9770 |
0.21 |
Functional ≤ 10μM
|
Z80186-2-O |
K562 (Erythroleukemia Cells) (cluster #2 Of 3), Other |
Other |
6000 |
0.22 |
ADME/T ≤ 10μM
|
Z81115-3-O |
KB (Squamous Cell Carcinoma) (cluster #3 Of 3), Other |
Other |
3800 |
0.23 |
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)
|
6.86 |
14.43 |
-48.14 |
0 |
3 |
-1 |
57 |
453.687 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
6.86 |
12.66 |
-7.5 |
1 |
3 |
0 |
54 |
454.695 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA2B-3-E |
Alpha-2b Adrenergic Receptor (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
1 |
1.05 |
Functional ≤ 10μM
|
Z80156-5-O |
HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other |
Other |
9700 |
0.58 |
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)
|
-4.12 |
-5.47 |
-13.37 |
2 |
6 |
0 |
107 |
175.116 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-4.12 |
-4.62 |
-15.59 |
2 |
6 |
0 |
107 |
175.116 |
2 |
↓
|
Hi
High (pH 8-9.5)
|
-0.93 |
-8.02 |
-141.02 |
3 |
6 |
-2 |
120 |
174.108 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
0.31 |
0.07 |
-59.43 |
4 |
8 |
-1 |
147 |
335.288 |
5 |
↓
|
|
|
Analogs
-
14824781
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80928-6-O |
HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other |
Other |
670 |
0.30 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z80928 |
Z80928
|
HCT-116 (Colon Carcinoma Cells) |
670 |
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)
|
3.64 |
1.93 |
-48.68 |
1 |
5 |
1 |
41 |
394.491 |
4 |
↓
|
|
|
|
|
Analogs
-
34541932
-
Draw
Identity
99%
90%
80%
70%
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)
|
3.69 |
10.67 |
-58.61 |
0 |
3 |
-1 |
57 |
315.433 |
2 |
↓
|
Lo
Low (pH 4.5-6)
|
3.69 |
8.68 |
-13.37 |
1 |
3 |
0 |
54 |
316.441 |
2 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
4.95 |
15.46 |
-132.8 |
5 |
14 |
2 |
174 |
826.988 |
10 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.56 |
13.39 |
-42.22 |
4 |
13 |
1 |
155 |
811.997 |
10 |
↓
|
Mid
Mid (pH 6-8)
|
5.56 |
16.11 |
-120.28 |
5 |
13 |
2 |
157 |
813.005 |
10 |
↓
|
|
|
Analogs
-
3978828
-
-
3978829
-
-
4273370
-
-
4273371
-
-
4273372
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
DHI1-2-E |
11-beta-hydroxysteroid Dehydrogenase 1 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1900 |
0.24 |
Binding ≤ 10μM
|
DPOLB-2-E |
DNA Polymerase Beta (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
8500 |
0.22 |
Binding ≤ 10μM
|
PA21B-3-E |
Phospholipase A2 Group 1B (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2900 |
0.23 |
Binding ≤ 10μM
|
PA2A-1-E |
Phospholipase A2 Isozyme PLA-A (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
PA2GA-3-E |
Phospholipase A2, Membrane Associated (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PA2GD-2-E |
Group IID Secretory Phospholipase A2 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
PA2GE-2-E |
Group IIE Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PA2GF-2-E |
Group IIF Secretory Phospholipase A2 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3 |
0.36 |
Binding ≤ 10μM
|
PTN1-3-E |
Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
3900 |
0.23 |
Binding ≤ 10μM
|
PTN2-2-E |
T-cell Protein-tyrosine Phosphatase (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
6700 |
0.22 |
Binding ≤ 10μM |
PYGM-1-E |
Muscle Glycogen Phosphorylase (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
9000 |
0.21 |
Binding ≤ 10μM |
Q7T3S7-1-E |
Phospholipase A2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2500 |
0.24 |
Binding ≤ 10μM
|
GPBAR-2-E |
G-protein Coupled Bile Acid Receptor 1 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
1430 |
0.25 |
Functional ≤ 10μM
|
NR1H4-2-E |
Bile Acid Receptor FXR (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Functional ≤ 10μM
|
Z50418-4-O |
Trypanosoma Brucei (cluster #4 Of 6), Other |
Other |
4000 |
0.23 |
Functional ≤ 10μM
|
Z50420-3-O |
Trypanosoma Brucei Brucei (cluster #3 Of 7), Other |
Other |
2200 |
0.24 |
Functional ≤ 10μM
|
Z50466-5-O |
Trypanosoma Cruzi (cluster #5 Of 8), Other |
Other |
4000 |
0.23 |
Functional ≤ 10μM
|
Z50472-2-O |
Toxoplasma Gondii (cluster #2 Of 4), Other |
Other |
1000 |
0.25 |
Functional ≤ 10μM
|
Z50607-8-O |
Human Immunodeficiency Virus 1 (cluster #8 Of 10), Other |
Other |
1800 |
0.24 |
Functional ≤ 10μM
|
Z80897-2-O |
H9 (T-lymphoid Cells) (cluster #2 Of 2), Other |
Other |
4400 |
0.23 |
ADME/T ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PA2GD_HUMAN |
Q9UNK4
|
Group IID Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 1μM
|
PA2GE_HUMAN |
Q9NZK7
|
Group IIE Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 1μM
|
PA2GF_HUMAN |
Q9BZM2
|
Group IIF Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 1μM
|
PA2GA_HUMAN |
P14555
|
Phospholipase A2 Group IIA, Human |
2.5 |
0.36 |
Binding ≤ 1μM
|
DHI1_HUMAN |
P28845
|
11-beta-hydroxysteroid Dehydrogenase 1, Human |
1900 |
0.24 |
Binding ≤ 10μM
|
DPOLB_RAT |
P06766
|
DNA Polymerase Beta, Rat |
4800 |
0.23 |
Binding ≤ 10μM
|
PYGM_RABIT |
P00489
|
Glycogen Phosphorylase, Muscle Form, Rabit |
9000 |
0.21 |
Binding ≤ 10μM
|
PA2GD_HUMAN |
Q9UNK4
|
Group IID Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 10μM
|
PA2GE_HUMAN |
Q9NZK7
|
Group IIE Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 10μM
|
PA2GF_HUMAN |
Q9BZM2
|
Group IIF Secretory Phospholipase A2, Human |
2.5 |
0.36 |
Binding ≤ 10μM
|
Q7T3S7_ECHCA |
Q7T3S7
|
Phospholipase A2, Echca |
2300 |
0.24 |
Binding ≤ 10μM
|
PA2GA_HUMAN |
P14555
|
Phospholipase A2 Group IIA, Human |
2.5 |
0.36 |
Binding ≤ 10μM
|
PA21B_NAJME |
P00599
|
Phospholipase A2 Isozyme DE-I, Najme |
2900 |
0.23 |
Binding ≤ 10μM
|
PA2A_PROFL |
P59264
|
Phospholipase A2 Isozyme PLA-A, Profl |
2500 |
0.24 |
Binding ≤ 10μM
|
PTN1_HUMAN |
P18031
|
Protein-tyrosine Phosphatase 1B, Human |
2500 |
0.24 |
Binding ≤ 10μM
|
PTN2_HUMAN |
P17706
|
T-cell Protein-tyrosine Phosphatase, Human |
3330 |
0.23 |
Binding ≤ 10μM
|
NR1H4_HUMAN |
Q96RI1
|
Bile Acid Receptor FXR, Human |
0.1 |
0.42 |
Functional ≤ 10μM
|
GPBAR_HUMAN |
Q8TDU6
|
G-protein Coupled Bile Acid Receptor 1, Human |
1430 |
0.25 |
Functional ≤ 10μM
|
Z50607 |
Z50607
|
Human Immunodeficiency Virus 1 |
1800 |
0.24 |
Functional ≤ 10μM
|
Z50472 |
Z50472
|
Toxoplasma Gondii |
1000 |
0.25 |
Functional ≤ 10μM
|
Z50418 |
Z50418
|
Trypanosoma Brucei |
4000 |
0.23 |
Functional ≤ 10μM
|
Z50420 |
Z50420
|
Trypanosoma Brucei Brucei |
2200 |
0.24 |
Functional ≤ 10μM
|
Z50466 |
Z50466
|
Trypanosoma Cruzi |
4000 |
0.23 |
Functional ≤ 10μM
|
Z80897 |
Z80897
|
H9 (T-lymphoid Cells) |
4400 |
0.23 |
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)
|
6.79 |
12.05 |
-49.78 |
1 |
3 |
-1 |
60 |
455.703 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.79 |
10.29 |
-5.45 |
2 |
3 |
0 |
58 |
456.711 |
1 |
↓
|
|
|
Analogs
-
13523718
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
AHK3-1-E |
Histidine Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
700 |
0.54 |
Binding ≤ 10μM
|
AHK4-1-E |
Histidine Kinase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
1100 |
0.52 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.04 |
2.82 |
-11.33 |
3 |
6 |
0 |
87 |
219.248 |
4 |
↓
|
|
|
Analogs
-
8214780
-
-
8143636
-
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
EBP-1-E |
3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
583 |
0.29 |
Binding ≤ 10μM
|
SGMR1-3-E |
Sigma Opioid Receptor (cluster #3 Of 6), Eukaryotic |
Eukaryotes |
81 |
0.33 |
Binding ≤ 10μM
|
ERG2-2-F |
C-8 Sterol Isomerase (cluster #2 Of 2), Fungal |
Fungi |
387 |
0.30 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
5.92 |
-2.28 |
-35.82 |
3 |
3 |
1 |
46 |
416.67 |
0 |
↓
|
|
|
Analogs
-
1319141
-
-
4164459
-
Draw
Identity
99%
90%
80%
70%
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)
|
1.84 |
8.17 |
-53.77 |
1 |
4 |
1 |
34 |
335.427 |
0 |
↓
|
|
|
Analogs
-
1530546
-
Draw
Identity
99%
90%
80%
70%
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)
|
-1.86 |
2.93 |
-31.05 |
3 |
3 |
0 |
68 |
161.226 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
-1.86 |
2.59 |
-42.33 |
2 |
3 |
-1 |
66 |
160.218 |
5 |
↓
|
|
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
5.63 |
9.98 |
-38.69 |
1 |
4 |
-1 |
77 |
321.437 |
12 |
↓
|
Hi
High (pH 8-9.5)
|
5.63 |
13.13 |
-99.71 |
0 |
4 |
-2 |
80 |
320.429 |
12 |
↓
|
Hi
High (pH 8-9.5)
|
5.63 |
9.89 |
-41.32 |
1 |
4 |
-1 |
77 |
321.437 |
12 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
-2.33 |
-4.56 |
-47.5 |
4 |
6 |
-1 |
121 |
191.159 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-4-E |
Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic |
Eukaryotes |
1080 |
0.76 |
Binding ≤ 10μM
|
CAH12-2-E |
Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic |
Eukaryotes |
4090 |
0.69 |
Binding ≤ 10μM
|
CAH2-13-E |
Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic |
Eukaryotes |
470 |
0.81 |
Binding ≤ 10μM
|
CAH6-8-E |
Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic |
Eukaryotes |
4720 |
0.68 |
Binding ≤ 10μM |
CAH9-3-E |
Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic |
Eukaryotes |
4450 |
0.68 |
Binding ≤ 10μM
|
Q2PCB5-2-E |
Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
3210 |
0.70 |
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)
|
0.88 |
0.14 |
-48.46 |
2 |
4 |
-1 |
81 |
153.113 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1-4-E |
Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic |
Eukaryotes |
7610 |
0.72 |
Binding ≤ 10μM
|
CAH1-4-E |
Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic |
Eukaryotes |
9800 |
0.70 |
Binding ≤ 10μM
|
CAH12-9-E |
Carbonic Anhydrase XII (cluster #9 Of 9), Eukaryotic |
Eukaryotes |
6270 |
0.73 |
Binding ≤ 10μM
|
CAH13-1-E |
Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic |
Eukaryotes |
7790 |
0.72 |
Binding ≤ 10μM
|
CAH14-4-E |
Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic |
Eukaryotes |
6160 |
0.73 |
Binding ≤ 10μM
|
CAH15-1-E |
Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic |
Eukaryotes |
9320 |
0.70 |
Binding ≤ 10μM
|
CAH2-13-E |
Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic |
Eukaryotes |
870 |
0.85 |
Binding ≤ 10μM
|
CAH2-13-E |
Carbonic Anhydrase II (cluster #13 Of 15), Eukaryotic |
Eukaryotes |
7280 |
0.72 |
Binding ≤ 10μM
|
CAH3-2-E |
Carbonic Anhydrase III (cluster #2 Of 6), Eukaryotic |
Eukaryotes |
6610 |
0.73 |
Binding ≤ 10μM
|
CAH4-3-E |
Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic |
Eukaryotes |
7780 |
0.72 |
Binding ≤ 10μM
|
CAH5A-6-E |
Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic |
Eukaryotes |
9200 |
0.71 |
Binding ≤ 10μM
|
CAH5B-4-E |
Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic |
Eukaryotes |
7130 |
0.72 |
Binding ≤ 10μM
|
CAH6-2-E |
Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
5700 |
0.73 |
Binding ≤ 10μM
|
CAH7-2-E |
Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic |
Eukaryotes |
4080 |
0.75 |
Binding ≤ 10μM
|
CAH9-3-E |
Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic |
Eukaryotes |
3730 |
0.76 |
Binding ≤ 10μM
|
Q2PCB5-2-E |
Carbonic Anhydrase (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
8460 |
0.71 |
Binding ≤ 10μM |
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
CAH1_HUMAN |
P00915
|
Carbonic Anhydrase I, Human |
920 |
0.85 |
Binding ≤ 1μM
|
CAH2_HUMAN |
P00918
|
Carbonic Anhydrase II, Human |
870 |
0.85 |
Binding ≤ 1μM
|
Q2PCB5_DICLA |
Q2PCB5
|
Carbonic Anhydrase, Dicla |
8460 |
0.71 |
Binding ≤ 10μM |
CAH15_MOUSE |
Q99N23
|
Carbonic Anhydrase 15, Mouse |
9320 |
0.70 |
Binding ≤ 10μM
|
CAH1_HUMAN |
P00915
|
Carbonic Anhydrase I, Human |
7610 |
0.72 |
Binding ≤ 10μM
|
CAH2_HUMAN |
P00918
|
Carbonic Anhydrase II, Human |
7280 |
0.72 |
Binding ≤ 10μM
|
CAH3_HUMAN |
P07451
|
Carbonic Anhydrase III, Human |
6610 |
0.73 |
Binding ≤ 10μM
|
CAH4_HUMAN |
P22748
|
Carbonic Anhydrase IV, Human |
7780 |
0.72 |
Binding ≤ 10μM
|
CAH9_HUMAN |
Q16790
|
Carbonic Anhydrase IX, Human |
3730 |
0.76 |
Binding ≤ 10μM
|
CAH5A_HUMAN |
P35218
|
Carbonic Anhydrase VA, Human |
3670 |
0.76 |
Binding ≤ 10μM
|
CAH5B_HUMAN |
Q9Y2D0
|
Carbonic Anhydrase VB, Human |
7130 |
0.72 |
Binding ≤ 10μM
|
CAH6_HUMAN |
P23280
|
Carbonic Anhydrase VI, Human |
5700 |
0.73 |
Binding ≤ 10μM
|
CAH7_HUMAN |
P43166
|
Carbonic Anhydrase VII, Human |
4080 |
0.75 |
Binding ≤ 10μM
|
CAH12_HUMAN |
O43570
|
Carbonic Anhydrase XII, Human |
4800 |
0.74 |
Binding ≤ 10μM
|
CAH13_MOUSE |
Q9D6N1
|
Carbonic Anhydrase XIII, Mouse |
7790 |
0.72 |
Binding ≤ 10μM
|
CAH14_HUMAN |
Q9ULX7
|
Carbonic Anhydrase XIV, Human |
6160 |
0.73 |
Binding ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.37 |
2.22 |
-47.43 |
1 |
3 |
-1 |
60 |
137.114 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607-1-O |
Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other |
Other |
2500 |
0.18 |
Functional ≤ 10μM
|
ChEMBL Target Annotations
Uniprot |
Swissprot |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
Z50607 |
Z50607
|
Human Immunodeficiency Virus 1 |
2500 |
0.18 |
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)
|
5.94 |
17.05 |
-60.45 |
3 |
9 |
0 |
142 |
592.696 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
5.94 |
15.08 |
-32.37 |
4 |
9 |
1 |
139 |
593.704 |
7 |
↓
|
Lo
Low (pH 4.5-6)
|
5.94 |
15.05 |
-32.61 |
4 |
9 |
1 |
139 |
593.704 |
7 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
FABP4-2-E |
Fatty Acid Binding Protein Adipocyte (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
930 |
0.47 |
Binding ≤ 10μM
|
FABP5-2-E |
Fatty Acid Binding Protein Epidermal (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
802 |
0.47 |
Binding ≤ 10μM
|
FABPH-3-E |
Fatty Acid Binding Protein Muscle (cluster #3 Of 3), Eukaryotic |
Eukaryotes |
2600 |
0.43 |
Binding ≤ 10μM
|
FABPI-2-E |
Fatty Acid Binding Protein Intestinal (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
1700 |
0.45 |
Binding ≤ 10μM
|
TLR2-1-E |
Toll-like Receptor 2 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
5000 |
0.41 |
Functional ≤ 10μM
|
Z80548-2-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 5), Other |
Other |
5000 |
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)
|
7.06 |
2.36 |
-44.91 |
0 |
2 |
-1 |
40 |
255.422 |
14 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
6.73 |
12.27 |
-52.74 |
1 |
3 |
-1 |
60 |
455.703 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
6.73 |
10.3 |
-5.37 |
2 |
3 |
0 |
58 |
456.711 |
1 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
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)
|
2.29 |
5.99 |
-9.08 |
2 |
5 |
0 |
66 |
203.249 |
3 |
↓
|
|
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
PTN1-3-E |
Protein-tyrosine Phosphatase 1B (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
5930 |
0.22 |
Binding ≤ 10μM
|
Z50425-4-O |
Plasmodium Falciparum (cluster #4 Of 22), Other |
Other |
8600 |
0.21 |
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)
|
5.81 |
9.73 |
-53.6 |
2 |
4 |
-1 |
81 |
471.702 |
1 |
↓
|
Lo
Low (pH 4.5-6)
|
5.81 |
7.75 |
-7.1 |
3 |
4 |
0 |
78 |
472.71 |
1 |
↓
|
|
|
Analogs
-
2387305
-
Draw
Identity
99%
90%
80%
70%
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)
|
0.03 |
3.65 |
-43.97 |
0 |
4 |
-1 |
66 |
145.134 |
5 |
↓
|
|