Receptor
PDB id Resolution Class Description Source Keywords
4MN3 1.54 Å NON-ENZYME: OTHER CHROMODOMAIN ANTAGONISTS THAT TARGET THE POLYCOMB-GROUP METH READER PROTEIN CHROMOBOX HOMOLOG 7 (CBX7) HOMO SAPIENS CHROMOBOX DOMAIN 7 TRANSCRIPTION REGULATOR
Ref.: CHROMODOMAIN ANTAGONISTS THAT TARGET THE POLYCOMB-G METHYLLYSINE READER PROTEIN CHROMOBOX HOMOLOG 7 (CB J.MED.CHEM. V. 57 2874 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:101;
A:103;
A:102;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
MG A:104;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
ACE PHE ALA TYR M3L SER NH2 B:1;
 Valid;
 none;
 Kd = 1.77 uM
699.85 n/a O=C([...
P33 A:105;
 Invalid;
 none;
 submit data
326.383 C14 H30 O8 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4MN3 1.54 Å NON-ENZYME: OTHER CHROMODOMAIN ANTAGONISTS THAT TARGET THE POLYCOMB-GROUP METH READER PROTEIN CHROMOBOX HOMOLOG 7 (CBX7) HOMO SAPIENS CHROMOBOX DOMAIN 7 TRANSCRIPTION REGULATOR
Ref.: CHROMODOMAIN ANTAGONISTS THAT TARGET THE POLYCOMB-G METHYLLYSINE READER PROTEIN CHROMOBOX HOMOLOG 7 (CB J.MED.CHEM. V. 57 2874 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4MN3 Kd = 1.77 uM ACE PHE ALA TYR M3L SER NH2 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: ACE PHE ALA TYR M3L SER NH2; Similar ligands found: 38
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE ALA TYR M3L SER NH2 1 1
2 PHE LEU ALA TYR LYS 0.508929 0.761905
3 GLY ASN TYR SER PHE TYR ALA LEU 0.486957 0.742424
4 GLY LEU TYR ALA SER LYS LEU ALA 0.478261 0.78125
5 PHE LEU SER TYR LYS 0.469565 0.825397
6 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.467213 0.769231
7 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.465649 0.769231
8 PRO SER M3L PHE NLW 0.465517 0.823529
9 THR ASN GLU PHE TYR ALA 0.464912 0.692308
10 ACE PHE ALA THR ALA NH2 0.464646 0.612903
11 THR LYS ASN TYR LYS GLN PHE SER VAL 0.463415 0.8
12 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.458015 0.676056
13 PHE TYR ARG ALA LEU MET 0.453125 0.714286
14 GLU GLN TYR LYS PHE TYR SER VAL 0.451613 0.784615
15 ALA GLN PHE SER ALA SER ALA SER ARG 0.445378 0.628571
16 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.444444 0.732394
17 ASP PHE M3L THR ASP 0.435897 0.875
18 GLU LEU ASP LYS TYR ALA SER 0.435484 0.78125
19 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.435115 0.78125
20 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.431818 0.734375
21 PHE TYR ARG TYR GLY PHE VAL ALA ASN PHE 0.429825 0.632353
22 GLU ASN GLN LYS GLU TYR PHE PHE 0.428571 0.69697
23 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.424242 0.676056
24 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.424 0.723077
25 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.422764 0.652778
26 VAL ALA PHE ARG SER 0.422414 0.617647
27 SER LEU ARG PHE LEU TYR GLU GLY 0.419847 0.71831
28 PHE ARG TYR LEU GLY 0.418033 0.661972
29 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.414286 0.676056
30 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.413793 0.671875
31 DLY DTY DLY DLY DAL DLE ZDC 0.41129 0.7
32 THR ASN GLU PHE TYR PHE 0.409091 0.630769
33 GLY ASN CYS PHE SER LYS ARG ARG ALA ALA 0.409091 0.611111
34 ARG GLY PHE ALA LEU M3L SER THR HIS GLY 0.409091 0.766234
35 ALA VAL TYR ASN PHE ALA THR MET 0.407692 0.757576
36 ASP PHE GLU ASP TYR GLU PHE ASP 0.405172 0.703125
37 ALA VAL ALA PHE TYR ILE PRO ASP GLN ALA 0.403101 0.704225
38 ASP PHE GLU LYS GLU GLY TYR SER LEU 0.402878 0.80303
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE PHE ALA TYR M3L SER NH2; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4MN3; Ligand: ACE PHE ALA TYR M3L SER NH2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4mn3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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