Receptor
PDB id Resolution Class Description Source Keywords
4X3S 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMOBOX HOMOLOGY 7 (CBX7) WITH SETDB1 PEPTIDE MUS MUSCULUS CBX7 CHROMODOMAIN TRANSCRIPTION
Ref.: SMALL-MOLECULE MODULATORS OF METHYL-LYSINE BINDING CBX7 CHROMODOMAIN. CHEM.BIOL. V. 22 161 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE CIT A:101;
B:101;
Invalid;
Invalid;
none;
none;
submit data
244.944 n/a O=C([...
ARG GLY PHE ALA LEU M3L SER THR HIS GLY C:1165;
D:1165;
Valid;
Valid;
Atoms found LESS than expected: % Diff = 0.063;
Atoms found LESS than expected: % Diff = 0.063;
Kd = 1.3 uM
1045.28 n/a O=C(N...
CIT A:103;
B:102;
Invalid;
Invalid;
none;
none;
submit data
192.124 C6 H8 O7 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4X3S 1.6 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CHROMOBOX HOMOLOGY 7 (CBX7) WITH SETDB1 PEPTIDE MUS MUSCULUS CBX7 CHROMODOMAIN TRANSCRIPTION
Ref.: SMALL-MOLECULE MODULATORS OF METHYL-LYSINE BINDING CBX7 CHROMODOMAIN. CHEM.BIOL. V. 22 161 2015
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
2 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
4 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 4MN3 ic50 = 6.2 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
9 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5EQ0 Kd = 1.2 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
2 3I91 - GLN THR ALA ARG M3L SER THR GLY n/a n/a
3 5EPK Kd = 1.8 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
4 4X3T Kd = 28.9 uM 45E C22 H26 N2 O5 Cc1cccc(c1....
5 4X3U ic50 = 8.1 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
6 4X3S Kd = 1.3 uM ARG GLY PHE ALA LEU M3L SER THR HIS GLY n/a n/a
7 4X3K - LYS ALA ALA ARG M3L SER ALA n/a n/a
8 4MN3 ic50 = 6.2 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
9 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ARG GLY PHE ALA LEU M3L SER THR HIS GLY; Similar ligands found: 69
No: Ligand ECFP6 Tc MDL keys Tc
1 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 1 1
2 ASP ALA GLU PHE ARG HIS ASP SER 0.516129 0.72
3 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.509202 0.733333
4 ARG HIS LYS ALY LEU MET PHE LYS 0.506098 0.786667
5 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.484277 0.837838
6 PHE ARG SER LYS GLY GLU GLU LEU PHE THR 0.481928 0.736842
7 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.47561 0.710526
8 ASP PHE M3L THR ASP 0.469388 0.746667
9 GLN THR ALA ARG M3L SER THR GLY 0.467949 0.837838
10 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.467066 0.763158
11 LYS GLN THR ALA ARG M3L SER THR GLY 0.466667 0.837838
12 GLN LEU ALA THR M3L ALA ALA ARG LYS SER 0.4625 0.824324
13 ACE SER ALA VAL ALC HSO 0.460526 0.689189
14 LEU GLU LYS ALA ARG GLY SER THR TYR 0.459302 0.753247
15 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.453488 0.805195
16 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.449704 0.679487
17 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.446541 0.675676
18 GLU THR VAL ARG PHE GLN SER ASP 0.445783 0.706667
19 SER SER ILE GLU PHE ALA ARG LEU 0.445122 0.697368
20 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.445 0.804878
21 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.443299 0.935065
22 ARG TYR GLY PHE VAL ALA ASN PHE 0.442424 0.692308
23 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.441718 0.679487
24 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.441718 0.671053
25 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.439759 0.756757
26 ARG GLY TYR LEU TYR GLN GLY LEU 0.436709 0.666667
27 PHE LEU SER THR LYS 0.435374 0.635135
28 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.435028 0.730769
29 ALA ARG M3L SER THR GLY GLY ALY 0.434783 0.84
30 ARG PHE PRO LEU THR PHE GLY TRP 0.430851 0.8125
31 LYS ALA ALA ARG M3L SER ALA 0.430464 0.810811
32 PCA PHE ARG HIS ASP SER GLY TYR GLU VAL 0.430052 0.807692
33 THR PHE GLN ALA PSA LEU ARG GLU 0.428571 0.736842
34 ARG GLY TYR VAL TYR GLN GLY LEU 0.423313 0.666667
35 ARG PRO MET THR PHE LYS GLY ALA LEU 0.42246 0.835443
36 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.421622 0.797468
37 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.421348 0.776316
38 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.420732 0.76
39 GLN THR ALA ARG MYK SER THR GLY GLY TRP 0.420213 0.855263
40 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.420213 0.855263
41 ACE THR VAL ALC HSO 0.42 0.648649
42 VAL ALA PHE ARG SER 0.42 0.648649
43 PHE SER GLN HIS LYS THR SER TPO ILE 0.41989 0.7625
44 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.419355 0.844156
45 SER GLU ILE GLU PHE ALA ARG LEU 0.418182 0.684211
46 ARG TYR PRO LEU THR PHE GLY TRP 0.417526 0.792683
47 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.417085 0.814815
48 PCA PHE ARG HIS ASP SER 0.415663 0.710526
49 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.414201 0.657895
50 GLY ASN PHE LEU GLN SER ARG 0.41358 0.733333
51 ACE SER ALA VAL LEU HSO 0.410596 0.675676
52 ARG ILE PHE SER 0.410596 0.64
53 ARG PRO GLY ASN PHE LEU GLN SER SER PRO 0.409574 0.844156
54 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.408284 0.61039
55 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.408046 0.824324
56 ALA LYS ARG HIS ARG MLZ VAL LEU ARG ASP 0.407186 0.783784
57 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.406593 0.794872
58 PHE TYR ARG ALA LEU MET 0.406061 0.670886
59 ACE ALC ARG ALA MET CY1 SER LEU NH2 0.405882 0.727273
60 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.405405 0.805195
61 GLY ALA ARG ALA HIS SER SER 0.403846 0.786667
62 ALA THR ARG ASN PHE SER GLY 0.403727 0.72973
63 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.402235 0.794872
64 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.402174 0.857143
65 ALA ARG THR GLU LEU TYR ARG SER LEU 0.401198 0.727273
66 ALA LYS PHE ARG HIS ASP 0.4 0.733333
67 ALA GLN PHE SER ALA SER ALA SER ARG 0.4 0.68
68 THR ALA ARG M3L SER THR 0.4 0.783784
69 THR SER ARG HIS LYS ALY LEU MET ALA 0.4 0.855263
Similar Binding Sites (Proteins are less than 50% similar to leader)
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