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;
ic50 = 6.2 uM
700.858 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 1256 families.
1 4MN3 ic50 = 6.2 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 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: ACE PHE ALA TYR M3L SER NH2; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE PHE ALA TYR M3L SER NH2 1 1
2 PHE LEU ALA TYR LYS 0.478632 0.754098
3 ACE PHE LYS PHE TA2 ALA LEU ARG NH2 0.463235 0.647887
4 GLU GLN TYR LYS PHE TYR SER VAL 0.456 0.753846
5 GLU ASN GLN LYS GLU TYR PHE PHE 0.454545 0.661538
6 PHE LEU SER TYR LYS 0.441667 0.806452
7 THR LYS ASN TYR LYS GLN PHE SER VAL 0.440945 0.769231
8 PHE TYR ARG ALA LEU MET 0.439394 0.710145
9 GLY LEU TYR ALA SER LYS LEU ALA 0.438017 0.761905
10 ASP PHE M3L THR ASP 0.438017 0.857143
11 GLU ASN PRO THR TYR LYS PHE PHE GLU GLN 0.434426 0.692308
12 THR TYR LYS PHE PHE GLU GLN 0.434426 0.692308
13 SER GLU ASP GLU PHE TYR ASP ALA LEU SER 0.432836 0.790323
14 THR ASN GLU PHE TYR PHE 0.429825 0.609375
15 GLU GLU TYR LEU GLN ALA PHE THR TYR 0.42963 0.703125
16 ASP ASN ARG LEU GLY LEU VAL TYR GLN PHE 0.428571 0.650794
17 PRO SER M3L PHE NLW 0.427419 0.794118
18 THR ASN GLU PHE TYR ALA 0.42623 0.661538
19 SER SER LEU GLU ASN PHE ALA ALA TYR VAL 0.42446 0.738462
20 GLY ASN TYR SER PHE TYR ALA LEU 0.424 0.712121
21 ALA ALA SER LEU TYR GLU LYS LYS ALA ALA 0.418605 0.75
22 GLU LEU ASP LYS TYR ALA SER 0.414062 0.790323
23 SER SER LEU GLU ASN PHE ARG ALA TYR VAL 0.413333 0.704225
24 PHE ARG TYR LEU GLY 0.409449 0.657143
25 PHE LEU ARG GLY ARG ALA TYR GLY LEU 0.408759 0.671429
26 THR TYR PHE ALA VAL LEU MET VAL SER 0.407143 0.806452
27 ACE SER ALA VAL ALC HSO 0.40625 0.608696
28 ACE GLU ASN LEU TYR PHE GLN SER GLY THR 0.406015 0.692308
29 THR ASN GLU TYR LYS VAL 0.401639 0.6875
30 VAL LYS VAL VAL ALA LYS LYS TYR ARG ASN 0.401575 0.625
31 TYR GLN PHE 0.4 0.603175
32 PHE LEU ARG GLY ARG ALA TYR VAL LEU 0.4 0.671429
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: 22
This union binding pocket(no: 1) in the query (biounit: 4mn3.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3JQF AX2 0.006808 0.43543 None
2 4CLR FDB 0.006444 0.43441 None
3 1J71 THR ILE THR SER 0.005458 0.43091 None
4 4YEF 4CQ 0.008032 0.4244 None
5 3P7G MAN 0.01883 0.40515 None
6 1F6D UDP 0.01057 0.40469 None
7 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.02003 0.40248 None
8 4YZC STU 0.02917 0.40205 None
9 4C2C ALA ALA ALA 0.003524 0.44285 8.92857
10 3UEC ALA ARG TPO LYS 0.005889 0.43036 8.92857
11 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.01327 0.41139 8.92857
12 2XVD AS6 0.02077 0.40129 8.92857
13 3SJK LYS PRO VAL LEU ARG THR ALA 0.002754 0.45122 10.7143
14 5HVJ ANP 0.0132 0.41215 10.7143
15 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.004066 0.43936 12.5
16 1OBD AMP 0.006789 0.42652 12.5
17 3G5K BB2 0.006979 0.40492 12.5
18 4USF 6UI 0.01586 0.40128 14.2857
19 3AB4 THR 0.01064 0.40889 16.0714
20 4YLL 4E3 0.003991 0.42781 17.8571
21 1N62 MCN 0.02585 0.40566 17.8571
22 4BC5 5FX 0.01112 0.42012 25
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