Fluorine in PDB 3n3g: 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
Enzymatic activity of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
All present enzymatic activity of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important:
3.4.22.27;
Protein crystallography data
The structure of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important, PDB code: 3n3g
was solved by
X.Fradera,
J.C.M.Uitdehaag,
M.Van Zeeland,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
74.56 /
1.60
|
Space group
|
P 41 2 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
85.757,
85.757,
150.902,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.3 /
26.4
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
(pdb code 3n3g). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the
4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important, PDB code: 3n3g:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
Fluorine binding site 1 out
of 9 in 3n3g
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Fluorine Binding Sites List in 3n3g
Fluorine binding site 1 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F220
b:30.1
occ:0.75
|
F21
|
A:935220
|
0.0
|
30.1
|
0.8
|
C20
|
A:935220
|
1.3
|
31.3
|
0.8
|
F22
|
A:935220
|
2.1
|
31.0
|
0.8
|
F23
|
A:935220
|
2.2
|
32.6
|
0.8
|
C9
|
A:935220
|
2.3
|
31.4
|
0.8
|
O13
|
A:935220
|
2.8
|
31.0
|
0.8
|
C10
|
A:935220
|
2.9
|
31.9
|
0.8
|
C8
|
A:935220
|
3.4
|
30.9
|
0.8
|
O
|
A:GLY69
|
3.7
|
21.0
|
1.0
|
C14
|
A:935220
|
3.9
|
29.7
|
0.8
|
SD
|
A:MET71
|
3.9
|
18.4
|
1.0
|
O
|
A:HOH305
|
4.0
|
26.6
|
1.0
|
C15
|
A:935220
|
4.1
|
28.6
|
0.8
|
CE
|
A:MET71
|
4.1
|
15.7
|
1.0
|
C11
|
A:935220
|
4.2
|
32.0
|
0.8
|
CA
|
A:PHE70
|
4.2
|
21.1
|
1.0
|
CD2
|
A:PHE70
|
4.4
|
25.6
|
1.0
|
C7
|
A:935220
|
4.6
|
32.0
|
0.8
|
N
|
A:MET71
|
4.7
|
19.8
|
1.0
|
C
|
A:GLY69
|
4.7
|
20.3
|
1.0
|
CB
|
A:PHE70
|
4.8
|
22.1
|
1.0
|
C12
|
A:935220
|
4.9
|
31.5
|
0.8
|
CG
|
A:PHE70
|
4.9
|
23.3
|
1.0
|
N
|
A:PHE70
|
5.0
|
20.6
|
1.0
|
|
Fluorine binding site 2 out
of 9 in 3n3g
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Fluorine Binding Sites List in 3n3g
Fluorine binding site 2 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F220
b:31.0
occ:0.75
|
F22
|
A:935220
|
0.0
|
31.0
|
0.8
|
C20
|
A:935220
|
1.3
|
31.3
|
0.8
|
F23
|
A:935220
|
2.1
|
32.6
|
0.8
|
F21
|
A:935220
|
2.1
|
30.1
|
0.8
|
C9
|
A:935220
|
2.4
|
31.4
|
0.8
|
O13
|
A:935220
|
3.0
|
31.0
|
0.8
|
C10
|
A:935220
|
3.0
|
31.9
|
0.8
|
CA
|
A:GLY137
|
3.2
|
20.8
|
1.0
|
C8
|
A:935220
|
3.4
|
30.9
|
0.8
|
O
|
A:HIS164
|
4.0
|
20.9
|
1.0
|
N
|
A:GLY137
|
4.0
|
20.2
|
1.0
|
CG2
|
A:VAL162
|
4.0
|
23.3
|
1.0
|
C
|
A:HIS164
|
4.0
|
20.8
|
1.0
|
N
|
A:GLY165
|
4.1
|
20.4
|
1.0
|
CA
|
A:GLY165
|
4.2
|
19.6
|
1.0
|
CE
|
A:MET71
|
4.2
|
15.7
|
1.0
|
N
|
A:HIS164
|
4.3
|
21.4
|
1.0
|
C11
|
A:935220
|
4.3
|
32.0
|
0.8
|
C14
|
A:935220
|
4.4
|
29.7
|
0.8
|
C
|
A:GLY137
|
4.4
|
20.9
|
1.0
|
SD
|
A:MET71
|
4.5
|
18.4
|
1.0
|
CB
|
A:VAL162
|
4.5
|
23.6
|
1.0
|
C7
|
A:935220
|
4.6
|
32.0
|
0.8
|
O
|
A:VAL136
|
4.6
|
20.3
|
1.0
|
C
|
A:VAL136
|
4.7
|
19.9
|
1.0
|
N
|
A:VAL138
|
4.7
|
21.4
|
1.0
|
C15
|
A:935220
|
4.7
|
28.6
|
0.8
|
CA
|
A:HIS164
|
4.7
|
21.1
|
1.0
|
N
|
A:ASN163
|
4.9
|
23.0
|
1.0
|
C
|
A:ASN163
|
4.9
|
22.4
|
1.0
|
C
|
A:VAL162
|
4.9
|
23.3
|
1.0
|
C12
|
A:935220
|
5.0
|
31.5
|
0.8
|
|
Fluorine binding site 3 out
of 9 in 3n3g
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Fluorine Binding Sites List in 3n3g
Fluorine binding site 3 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F220
b:32.6
occ:0.75
|
F23
|
A:935220
|
0.0
|
32.6
|
0.8
|
C20
|
A:935220
|
1.3
|
31.3
|
0.8
|
F22
|
A:935220
|
2.1
|
31.0
|
0.8
|
F21
|
A:935220
|
2.2
|
30.1
|
0.8
|
C9
|
A:935220
|
2.3
|
31.4
|
0.8
|
C8
|
A:935220
|
2.6
|
30.9
|
0.8
|
SD
|
A:MET71
|
3.3
|
18.4
|
1.0
|
CA
|
A:GLY165
|
3.3
|
19.6
|
1.0
|
N
|
A:GLY165
|
3.4
|
20.4
|
1.0
|
C10
|
A:935220
|
3.6
|
31.9
|
0.8
|
O
|
A:GLY69
|
3.8
|
21.0
|
1.0
|
CE
|
A:MET71
|
3.9
|
15.7
|
1.0
|
C
|
A:HIS164
|
4.0
|
20.8
|
1.0
|
C7
|
A:935220
|
4.0
|
32.0
|
0.8
|
O13
|
A:935220
|
4.1
|
31.0
|
0.8
|
CB
|
A:TRP26
|
4.2
|
20.4
|
1.0
|
O
|
A:HIS164
|
4.4
|
20.9
|
1.0
|
CA
|
A:TRP26
|
4.6
|
20.2
|
1.0
|
CA
|
A:GLY137
|
4.7
|
20.8
|
1.0
|
CA
|
A:HIS164
|
4.7
|
21.1
|
1.0
|
C11
|
A:935220
|
4.7
|
32.0
|
0.8
|
N
|
A:HIS164
|
4.7
|
21.4
|
1.0
|
SG
|
A:CYS25
|
4.8
|
23.5
|
1.0
|
C
|
A:GLY165
|
4.8
|
19.2
|
1.0
|
N1
|
A:935220
|
4.8
|
32.4
|
0.8
|
C12
|
A:935220
|
4.9
|
31.5
|
0.8
|
C2
|
A:935220
|
4.9
|
31.9
|
0.8
|
C
|
A:GLY69
|
5.0
|
20.3
|
1.0
|
|
Fluorine binding site 4 out
of 9 in 3n3g
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Fluorine Binding Sites List in 3n3g
Fluorine binding site 4 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F221
b:23.6
occ:0.75
|
F21
|
A:93N221
|
0.0
|
23.6
|
0.8
|
C20
|
A:93N221
|
1.4
|
23.6
|
0.8
|
F22
|
A:93N221
|
2.1
|
23.2
|
0.8
|
F23
|
A:93N221
|
2.1
|
24.1
|
0.8
|
C9
|
A:93N221
|
2.4
|
23.5
|
0.8
|
O
|
A:PHE146
|
2.9
|
23.6
|
1.0
|
O13
|
A:93N221
|
2.9
|
25.1
|
0.8
|
C26
|
A:93N221
|
3.0
|
35.2
|
0.8
|
C10
|
A:93N221
|
3.1
|
24.1
|
0.8
|
C27
|
A:93N221
|
3.5
|
34.9
|
0.8
|
N17
|
A:93N221
|
3.6
|
34.4
|
0.8
|
C8
|
A:93N221
|
3.6
|
23.3
|
0.8
|
O
|
A:HOH324
|
3.6
|
22.7
|
1.0
|
C24
|
A:93N221
|
3.7
|
35.5
|
0.8
|
C
|
A:PHE146
|
3.8
|
23.2
|
1.0
|
N25
|
A:93N221
|
3.9
|
35.7
|
0.8
|
C14
|
A:93N221
|
4.1
|
28.3
|
0.8
|
CA
|
A:LEU147
|
4.2
|
23.6
|
1.0
|
C28
|
A:93N221
|
4.2
|
34.5
|
0.8
|
N
|
A:LEU147
|
4.4
|
23.2
|
1.0
|
C11
|
A:93N221
|
4.4
|
23.9
|
0.8
|
CD2
|
A:LEU147
|
4.4
|
24.6
|
1.0
|
C29
|
A:93N221
|
4.5
|
35.0
|
0.8
|
C16
|
A:93N221
|
4.7
|
32.3
|
0.8
|
C7
|
A:93N221
|
4.8
|
22.4
|
0.8
|
C15
|
A:93N221
|
4.8
|
30.2
|
0.8
|
CA
|
A:PHE146
|
4.9
|
23.1
|
1.0
|
C
|
A:LEU147
|
4.9
|
23.7
|
1.0
|
|
Fluorine binding site 5 out
of 9 in 3n3g
Go back to
Fluorine Binding Sites List in 3n3g
Fluorine binding site 5 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F221
b:23.2
occ:0.75
|
F22
|
A:93N221
|
0.0
|
23.2
|
0.8
|
C20
|
A:93N221
|
1.4
|
23.6
|
0.8
|
F21
|
A:93N221
|
2.1
|
23.6
|
0.8
|
F23
|
A:93N221
|
2.1
|
24.1
|
0.8
|
C9
|
A:93N221
|
2.4
|
23.5
|
0.8
|
C8
|
A:93N221
|
2.8
|
23.3
|
0.8
|
O
|
A:PHE146
|
3.4
|
23.6
|
1.0
|
C10
|
A:93N221
|
3.7
|
24.1
|
0.8
|
C
|
A:PHE146
|
3.9
|
23.2
|
1.0
|
CB
|
A:PHE146
|
3.9
|
23.2
|
1.0
|
C7
|
A:93N221
|
4.2
|
22.4
|
0.8
|
O13
|
A:93N221
|
4.2
|
25.1
|
0.8
|
CA
|
A:PHE146
|
4.4
|
23.1
|
1.0
|
CD2
|
A:PHE146
|
4.5
|
23.4
|
1.0
|
CD2
|
A:LEU147
|
4.6
|
24.6
|
1.0
|
N
|
A:LEU147
|
4.7
|
23.2
|
1.0
|
CG
|
A:PHE146
|
4.7
|
23.9
|
1.0
|
C11
|
A:93N221
|
4.8
|
23.9
|
0.8
|
CA
|
A:LEU147
|
5.0
|
23.6
|
1.0
|
C12
|
A:93N221
|
5.0
|
23.7
|
0.8
|
|
Fluorine binding site 6 out
of 9 in 3n3g
Go back to
Fluorine Binding Sites List in 3n3g
Fluorine binding site 6 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F221
b:24.1
occ:0.75
|
F23
|
A:93N221
|
0.0
|
24.1
|
0.8
|
C20
|
A:93N221
|
1.3
|
23.6
|
0.8
|
F22
|
A:93N221
|
2.1
|
23.2
|
0.8
|
F21
|
A:93N221
|
2.1
|
23.6
|
0.8
|
C9
|
A:93N221
|
2.4
|
23.5
|
0.8
|
O13
|
A:93N221
|
3.1
|
25.1
|
0.8
|
C10
|
A:93N221
|
3.1
|
24.1
|
0.8
|
C8
|
A:93N221
|
3.4
|
23.3
|
0.8
|
C14
|
A:93N221
|
3.8
|
28.3
|
0.8
|
N17
|
A:93N221
|
3.9
|
34.4
|
0.8
|
C3
|
A:PEG218
|
3.9
|
44.9
|
0.5
|
C4
|
A:PEG218
|
4.2
|
44.7
|
0.5
|
C24
|
A:93N221
|
4.2
|
35.5
|
0.8
|
C28
|
A:93N221
|
4.3
|
34.5
|
0.8
|
O2
|
A:PEG218
|
4.3
|
45.4
|
0.5
|
C11
|
A:93N221
|
4.4
|
23.9
|
0.8
|
C26
|
A:93N221
|
4.5
|
35.2
|
0.8
|
C27
|
A:93N221
|
4.6
|
34.9
|
0.8
|
C7
|
A:93N221
|
4.6
|
22.4
|
0.8
|
C16
|
A:93N221
|
4.7
|
32.3
|
0.8
|
O
|
A:PHE146
|
4.8
|
23.6
|
1.0
|
C15
|
A:93N221
|
4.8
|
30.2
|
0.8
|
|
Fluorine binding site 7 out
of 9 in 3n3g
Go back to
Fluorine Binding Sites List in 3n3g
Fluorine binding site 7 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F221
b:35.7
occ:0.75
|
F21
|
B:935221
|
0.0
|
35.7
|
0.8
|
C20
|
B:935221
|
1.3
|
35.1
|
0.8
|
F22
|
B:935221
|
2.1
|
35.1
|
0.8
|
F23
|
B:935221
|
2.1
|
35.8
|
0.8
|
C9
|
B:935221
|
2.3
|
35.4
|
0.8
|
O13
|
B:935221
|
2.8
|
34.9
|
0.8
|
C10
|
B:935221
|
2.9
|
35.1
|
0.8
|
C8
|
B:935221
|
3.4
|
34.5
|
0.8
|
SD
|
B:MET71
|
3.9
|
20.1
|
1.0
|
O
|
B:GLY69
|
4.0
|
22.4
|
1.0
|
CE
|
B:MET71
|
4.0
|
20.6
|
1.0
|
C14
|
B:935221
|
4.0
|
34.7
|
0.8
|
C11
|
B:935221
|
4.3
|
35.0
|
0.8
|
C15
|
B:935221
|
4.3
|
33.7
|
0.8
|
CD2
|
B:PHE70
|
4.3
|
28.3
|
1.0
|
CA
|
B:PHE70
|
4.4
|
23.5
|
1.0
|
C7
|
B:935221
|
4.6
|
35.0
|
0.8
|
N
|
B:MET71
|
4.8
|
21.8
|
1.0
|
CB
|
B:PHE70
|
4.9
|
24.9
|
1.0
|
C12
|
B:935221
|
4.9
|
35.0
|
0.8
|
C
|
B:GLY69
|
5.0
|
22.6
|
1.0
|
|
Fluorine binding site 8 out
of 9 in 3n3g
Go back to
Fluorine Binding Sites List in 3n3g
Fluorine binding site 8 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F221
b:35.1
occ:0.75
|
F22
|
B:935221
|
0.0
|
35.1
|
0.8
|
C20
|
B:935221
|
1.3
|
35.1
|
0.8
|
F21
|
B:935221
|
2.1
|
35.7
|
0.8
|
F23
|
B:935221
|
2.2
|
35.8
|
0.8
|
C9
|
B:935221
|
2.3
|
35.4
|
0.8
|
O13
|
B:935221
|
2.9
|
34.9
|
0.8
|
C10
|
B:935221
|
2.9
|
35.1
|
0.8
|
CA
|
B:GLY137
|
3.3
|
19.4
|
1.0
|
C8
|
B:935221
|
3.4
|
34.5
|
0.8
|
CG2
|
B:VAL162
|
3.8
|
21.6
|
1.0
|
N
|
B:GLY137
|
4.0
|
19.4
|
1.0
|
O
|
B:HIS164
|
4.1
|
21.5
|
1.0
|
CE
|
B:MET71
|
4.2
|
20.6
|
1.0
|
C
|
B:HIS164
|
4.2
|
20.6
|
1.0
|
C11
|
B:935221
|
4.2
|
35.0
|
0.8
|
C14
|
B:935221
|
4.2
|
34.7
|
0.8
|
N
|
B:GLY165
|
4.3
|
20.8
|
1.0
|
CA
|
B:GLY165
|
4.4
|
20.4
|
1.0
|
N
|
B:HIS164
|
4.4
|
21.1
|
1.0
|
SD
|
B:MET71
|
4.5
|
20.1
|
1.0
|
CB
|
B:VAL162
|
4.5
|
22.2
|
1.0
|
C
|
B:GLY137
|
4.5
|
19.5
|
1.0
|
C7
|
B:935221
|
4.5
|
35.0
|
0.8
|
C15
|
B:935221
|
4.7
|
33.7
|
0.8
|
O
|
B:VAL136
|
4.7
|
19.5
|
1.0
|
C
|
B:VAL136
|
4.7
|
19.3
|
1.0
|
N
|
B:VAL138
|
4.9
|
19.6
|
1.0
|
C12
|
B:935221
|
4.9
|
35.0
|
0.8
|
CA
|
B:HIS164
|
4.9
|
20.9
|
1.0
|
C
|
B:VAL162
|
5.0
|
22.8
|
1.0
|
|
Fluorine binding site 9 out
of 9 in 3n3g
Go back to
Fluorine Binding Sites List in 3n3g
Fluorine binding site 9 out
of 9 in the 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important
 Mono view
 Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of 4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F221
b:35.8
occ:0.75
|
F23
|
B:935221
|
0.0
|
35.8
|
0.8
|
C20
|
B:935221
|
1.3
|
35.1
|
0.8
|
F21
|
B:935221
|
2.1
|
35.7
|
0.8
|
F22
|
B:935221
|
2.2
|
35.1
|
0.8
|
C9
|
B:935221
|
2.3
|
35.4
|
0.8
|
C8
|
B:935221
|
2.6
|
34.5
|
0.8
|
SD
|
B:MET71
|
3.2
|
20.1
|
1.0
|
CA
|
B:GLY165
|
3.4
|
20.4
|
1.0
|
N
|
B:GLY165
|
3.5
|
20.8
|
1.0
|
C10
|
B:935221
|
3.6
|
35.1
|
0.8
|
CE
|
B:MET71
|
3.7
|
20.6
|
1.0
|
C7
|
B:935221
|
4.0
|
35.0
|
0.8
|
O
|
B:GLY69
|
4.0
|
22.4
|
1.0
|
C
|
B:HIS164
|
4.0
|
20.6
|
1.0
|
O13
|
B:935221
|
4.1
|
34.9
|
0.8
|
CB
|
B:TRP26
|
4.3
|
20.0
|
1.0
|
O
|
B:HIS164
|
4.4
|
21.5
|
1.0
|
CA
|
B:TRP26
|
4.6
|
20.4
|
1.0
|
C11
|
B:935221
|
4.7
|
35.0
|
0.8
|
CA
|
B:GLY137
|
4.7
|
19.4
|
1.0
|
N1
|
B:935221
|
4.7
|
35.9
|
0.8
|
CA
|
B:HIS164
|
4.8
|
20.9
|
1.0
|
C12
|
B:935221
|
4.8
|
35.0
|
0.8
|
C2
|
B:935221
|
4.8
|
35.1
|
0.8
|
N
|
B:HIS164
|
4.9
|
21.1
|
1.0
|
C
|
B:GLY165
|
4.9
|
20.5
|
1.0
|
CG
|
B:MET71
|
5.0
|
20.5
|
1.0
|
O
|
B:VAL136
|
5.0
|
19.5
|
1.0
|
|
Reference:
J.Cai,
X.Fradera,
M.Van Zeeland,
M.Dempster,
K.S.Cameron,
D.J.Bennett,
J.Robinson,
L.Popplestone,
M.Baugh,
P.Westwood,
J.Bruin,
W.Hamilton,
E.Kinghorn,
C.Long,
J.C.Uitdehaag.
4-(3-Trifluoromethylphenyl)-Pyrimidine-2-Carbonitrile As Cathepsin S Inhibitors: N3, Not N1 Is Critically Important. Bioorg.Med.Chem.Lett. V. 20 4507 2010.
ISSN: ISSN 0960-894X
PubMed: 20580231
DOI: 10.1016/J.BMCL.2010.06.043
Page generated: Wed Jul 31 20:50:01 2024
|