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
243.936 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 1610 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 1331 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 Kd = 1.77 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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 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 6ASZ Kd = 19 uM GLN THR ALA ARG M3L SER n/a n/a
9 6AT0 Kd = 91.7 uM GLN THR ALA ARG M3L SER n/a n/a
10 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 n/a n/a
11 5EPL Kd = 0.094 uM 5R0 PHE ALA LEU ELY 5R5 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ARG GLY PHE ALA LEU M3L SER THR HIS GLY; Similar ligands found: 85
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 0.525641 0.72
3 ILE LEU ALA LYS PHE LEU HIS ARG LEU 0.512195 0.733333
4 ARG HIS LYS ALY LEU MET PHE LYS 0.497006 0.786667
5 ILE LEU GLY LYS PHE LEU HIS ARG LEU 0.479042 0.763158
6 GLN THR ALA ARG M3L SER THR GLY 0.471338 0.837838
7 GLN THR ALA ARG M3L SER 0.464052 0.837838
8 ILE LEU ALA LYS PHE LEU HIS THR LEU 0.463855 0.736842
9 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.461538 0.679487
10 ARG ARG LEU LEU ARG GLY HIS ASN GLN TYR 0.459302 0.805195
11 LEU GLU LYS ALA ARG GLY SER THR TYR 0.457143 0.753247
12 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.453988 0.679487
13 ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 0.453552 0.807692
14 GLU GLU PHE GLY ARG ALA PHE SER PHE 0.451219 0.671053
15 ASP PHE M3L THR ASP 0.446667 0.76
16 SER SER ILE GLU PHE ALA ARG LEU 0.445783 0.697368
17 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.445545 0.804878
18 ARG GLY TYR LEU TYR GLN GLY LEU 0.44375 0.666667
19 ARG TYR GLY PHE VAL ALA ASN PHE 0.443114 0.692308
20 ARG PRO GLY ASN PHE LEU GLN ASN ARG PRO 0.440994 0.675676
21 LEU PRO PHE GLU LEU ARG GLY HIS LEU VAL 0.44086 0.782051
22 ARG PRO GLY ASN PHE LEU GLN SER ARG PRO 0.43956 0.844156
23 ALA LYS ARG HIS ARG LYS VAL LEU ARG ASP 0.439024 0.716216
24 ARG PRO GLY ASN PHE LEU GLN SER ARG LEU 0.438503 0.831169
25 LYS GLN THR ALA ARG M3L SER THR GLY 0.437909 0.837838
26 SER THR GLY GLY VAL M3L LYS PRO HIS ARG 0.436548 0.935065
27 PHE LEU SER THR LYS 0.436242 0.648649
28 LYS GLY GLY ALA ALY ARG HIS ARG LYS ILE 0.436047 0.756757
29 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.435754 0.730769
30 ARG ARG GLU VAL HIS THR TYR TYR 0.433526 0.782051
31 ASP ARG VAL TYR ILE HIS PRO PHE 0.432749 0.75641
32 ARG PHE PRO LEU THR PHE GLY TRP 0.431579 0.8125
33 LYS ALA ALA ARG M3L SER ALA 0.431373 0.810811
34 GLU THR VAL ARG PHE GLN SER ASP 0.431138 0.693333
35 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.431034 0.736842
36 ARG ARG LEU ILE PHE NH2 0.430464 0.613333
37 ARG GLY TYR VAL TYR GLN GLY LEU 0.430303 0.666667
38 ARG ILE PHE SER 0.42953 0.64
39 ALA ARG M3L SER THR GLY GLY ALY 0.429448 0.84
40 THR PHE GLN ALA PSA LEU ARG GLU 0.429379 0.736842
41 GLY ILE LEU GLY PHE VAL PHE THR LEU 0.428571 0.605263
42 LYS ILE LEU HIS ARG LEU LEU GLN ASP SER 0.427778 0.776316
43 ALA ILE LEU HIS ARG LEU LEU GLN 0.426829 0.706667
44 VAL ALA PHE ARG SER 0.426667 0.648649
45 PHE SER GLN HIS LYS THR SER TPO ILE 0.423077 0.7625
46 ARG THR PHE SER PRO THR TYR GLY LEU 0.423077 0.802469
47 2X0 7GA LYS HIS HIS ALA PHE SER PHE LYN 0.421348 0.794872
48 ARG GLY PRO GLY CYS ALA PHE VAL THR ILE 0.420213 0.775
49 SER ALA ASN SER PHE THR LEU ILE GLY GLU 0.420118 0.631579
50 ALA ARG THR M3L GLN THR ALA ARG LYS 0.42 0.810811
51 ALA VAL TYR ASP GLY ARG GLU HIS THR VAL 0.41989 0.805195
52 SER GLU ILE GLU PHE ALA ARG LEU 0.419162 0.684211
53 ALA THR ARG ASN PHE SER GLY 0.41875 0.72973
54 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.41791 0.814815
55 ALA GLN PHE SER ALA SER ALA SER ARG 0.416667 0.68
56 ARG TYR PRO LEU THR PHE GLY TRP 0.416244 0.792683
57 ASN ALA LEU LEU ARG TYR LEU LEU ASP 0.416149 0.701299
58 ALA ALA LEU THR ARG ALA 0.414966 0.648649
59 ACE SER ALA VAL LEU HSV 0.412162 0.662162
60 ALA LYS PHE ARG HIS ASP 0.411043 0.733333
61 ALA ARG THR GLU LEU TYR ARG SER LEU 0.410714 0.727273
62 PLM GLN THR ALA ARG LYS SER THR GLY GLY TRP 0.410526 0.855263
63 ARG PRO MET THR PHE LYS GLY ALA LEU 0.409326 0.835443
64 ALA ARG THR M3L GLN THR ALA DA2 LYS 0.409091 0.824324
65 ACE PHE ALA TYR M3L SER NH2 0.409091 0.766234
66 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.408602 0.775
67 HIS LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.407821 0.75
68 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.407186 0.706667
69 PHE TYR ARG ALA LEU MET 0.407186 0.670886
70 ALA GLN ASP ILE TYR ARG ALA SER TYR 0.40678 0.696203
71 ARG HIS ARG MLZ VAL LEU ARG ASP ASN TYR 0.406417 0.857143
72 SER LEU PHE ASN THR VAL ALA THR LEU TYR 0.405882 0.61039
73 GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.405405 0.794872
74 ILE ARG LYS ILE LEU PHE LEU ASP GLY ILE 0.404494 0.684211
75 THR ALA ARG M3L SER THR GLY GLY LYS ALA 0.403974 0.743243
76 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.403509 0.723684
77 ILE LEU ALA LYS PHE LEU HIS GLU LEU 0.403509 0.684211
78 HIS LYS ILE LEU HIS ARG LEU LEU GLN GLU 0.403315 0.736842
79 LEU ARG ASN GLN SER VAL PHE ASN PHE 0.402367 0.736842
80 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.402367 0.789474
81 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.402299 0.679487
82 GLY VAL TYR ASP GLY ARG GLU HIS THR VAL 0.402174 0.805195
83 ALA ARG THR M3L GLN THR ALA ARG 0.401274 0.813333
84 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.40107 0.805195
85 GLY ASN PHE LEU GLN SER ARG 0.4 0.733333
Similar Ligands (3D)
Ligand no: 1; Ligand: ARG GLY PHE ALA LEU M3L SER THR HIS GLY; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
Feedback