|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
110 |
0.39 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.49 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
3 |
0.48 |
Binding ≤ 10μM
|
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
8 |
0.45 |
Binding ≤ 10μM
|
MMP7-1-E |
Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
140 |
0.38 |
Binding ≤ 10μM
|
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
18 |
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)
|
3.51 |
3.96 |
-22.07 |
3 |
6 |
0 |
95 |
427.32 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
3.51 |
5.18 |
-64.2 |
2 |
6 |
-1 |
98 |
426.312 |
6 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 4 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
3400 |
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)
|
1.98 |
5.84 |
-8.74 |
1 |
5 |
0 |
79 |
241.25 |
3 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
LEF-1-B |
Anthrax Lethal Factor (cluster #1 Of 2), Bacterial |
Bacteria |
1200 |
0.31 |
Binding ≤ 10μM
|
ADA10-1-E |
ADAM10 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
890 |
0.31 |
Binding ≤ 10μM
|
ADA17-2-E |
ADAM17 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
41 |
0.38 |
Binding ≤ 10μM
|
BMP1-1-E |
Bone Morphogenetic Protein 1 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
3000 |
0.29 |
Binding ≤ 10μM
|
CAH2-1-E |
Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic |
Eukaryotes |
8600 |
0.26 |
Binding ≤ 10μM
|
CAH9-1-E |
Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic |
Eukaryotes |
7800 |
0.26 |
Binding ≤ 10μM
|
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
96 |
0.36 |
Binding ≤ 10μM
|
MMP12-1-E |
Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.42 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.42 |
Binding ≤ 10μM
|
MMP14-2-E |
Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
9 |
0.42 |
Binding ≤ 10μM
|
MMP16-1-E |
Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
7 |
0.42 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
15 |
0.41 |
Binding ≤ 10μM
|
MMP25-1-E |
Matrix Metalloproteinase-25 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
2 |
0.45 |
Binding ≤ 10μM |
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.42 |
Binding ≤ 10μM
|
MMP7-1-E |
Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
736 |
0.32 |
Binding ≤ 10μM
|
MMP8-1-E |
Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
8 |
0.42 |
Binding ≤ 10μM |
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.41 |
Binding ≤ 10μM
|
Z50591-2-O |
Bos Taurus (cluster #2 Of 2), Other |
Other |
50 |
0.38 |
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)
|
1.37 |
3.65 |
-24.43 |
2 |
8 |
0 |
109 |
393.465 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
1.55 |
1.28 |
-51.2 |
1 |
8 |
-1 |
115 |
392.457 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
1.37 |
3.89 |
-61.96 |
1 |
8 |
-1 |
112 |
392.457 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
ADA17-2-E |
ADAM17 (cluster #2 Of 2), Eukaryotic |
Eukaryotes |
6 |
0.41 |
Binding ≤ 10μM
|
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
8 |
0.40 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.43 |
Binding ≤ 10μM
|
MMP14-2-E |
Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5 |
0.42 |
Binding ≤ 10μM
|
MMP7-1-E |
Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
91 |
0.35 |
Binding ≤ 10μM
|
MMP8-1-E |
Matrix Metalloproteinase 8 (cluster #1 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
Z80548-1-O |
THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other |
Other |
8600 |
0.25 |
Functional ≤ 10μM
|
Physical Representations
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
Ref
Reference (pH 7)
|
1.69 |
4.53 |
-19.46 |
2 |
8 |
0 |
109 |
423.516 |
5 |
↓
|
Ref
Reference (pH 7)
|
1.87 |
3.33 |
-11.84 |
2 |
8 |
0 |
112 |
423.516 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.87 |
4.17 |
-47.82 |
1 |
8 |
-1 |
115 |
422.508 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
490 |
0.32 |
Binding ≤ 10μM
|
MMP12-1-E |
Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
0 |
0.00 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
4 |
0.42 |
Binding ≤ 10μM
|
MMP14-2-E |
Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
10 |
0.40 |
Binding ≤ 10μM
|
MMP16-1-E |
Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
51 |
0.36 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
1 |
0.45 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
2 |
0.43 |
Binding ≤ 10μM
|
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
50 |
0.37 |
Binding ≤ 10μM
|
MMP8-4-E |
Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic |
Eukaryotes |
2 |
0.43 |
Binding ≤ 10μM
|
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
7 |
0.41 |
Binding ≤ 10μM
|
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
20 |
0.38 |
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)
|
3.64 |
7.24 |
-15.89 |
2 |
7 |
0 |
96 |
406.504 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.83 |
5.88 |
-59.91 |
1 |
7 |
-1 |
102 |
405.496 |
8 |
↓
|
Hi
High (pH 8-9.5)
|
3.64 |
8.44 |
-65.01 |
1 |
7 |
-1 |
99 |
405.496 |
8 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
And 6 More
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
2900 |
0.31 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
45 |
0.41 |
Binding ≤ 10μM
|
MMP14-2-E |
Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic |
Eukaryotes |
2300 |
0.32 |
Binding ≤ 10μM
|
MMP16-1-E |
Matrix Metalloproteinase 16 (cluster #1 Of 1), Eukaryotic |
Eukaryotes |
900 |
0.34 |
Binding ≤ 10μM
|
MMP2-1-E |
72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
13 |
0.44 |
Binding ≤ 10μM
|
MMP3-1-E |
Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
5900 |
0.29 |
Binding ≤ 10μM
|
MMP8-3-E |
Matrix Metalloproteinase 8 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
260 |
0.37 |
Binding ≤ 10μM
|
MMP9-1-E |
Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic |
Eukaryotes |
200 |
0.38 |
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)
|
2.53 |
4.59 |
-15.92 |
2 |
7 |
0 |
96 |
364.423 |
7 |
↓
|
Hi
High (pH 8-9.5)
|
2.53 |
5.81 |
-53.13 |
1 |
7 |
-1 |
99 |
363.415 |
7 |
↓
|
|
|
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)
|
1.24 |
1.79 |
-22.89 |
3 |
8 |
0 |
116 |
414.505 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.24 |
3 |
-63.97 |
2 |
8 |
-1 |
119 |
413.497 |
5 |
↓
|
Hi
High (pH 8-9.5)
|
1.43 |
1.42 |
-55.55 |
2 |
8 |
-1 |
122 |
413.497 |
5 |
↓
|
|
|
Analogs
Draw
Identity
99%
90%
80%
70%
Vendors
Clustered Target Annotations
Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
MMP1-1-E |
Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic |
Eukaryotes |
59 |
0.36 |
Binding ≤ 10μM
|
MMP13-3-E |
Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic |
Eukaryotes |
1 |
0.45 |
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)
|
2.67 |
2.33 |
-18.46 |
3 |
8 |
0 |
114 |
426.878 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.86 |
0.92 |
-41.61 |
2 |
8 |
-1 |
120 |
425.87 |
6 |
↓
|
Hi
High (pH 8-9.5)
|
2.67 |
3.54 |
-67.09 |
2 |
8 |
-1 |
117 |
425.87 |
6 |
↓
|
|