Receptor
PDB id Resolution Class Description Source Keywords
5X4Q 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COM HOMO SAPIENS TRANSCRIPTION REPRESSOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: DISCOVERY OF A B-CELL LYMPHOMA 6 PROTEIN-PROTEIN IN INHIBITOR BY A BIOPHYSICS-DRIVEN FRAGMENT-BASED APP J. MED. CHEM. V. 60 4358 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:803;
Invalid;
none;
submit data
39.098 K [K+]
EDO A:802;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
7Z6 A:801;
Valid;
none;
Kd = 0.078 uM
366.804 C18 H15 Cl N6 O c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5X4Q 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH COM HOMO SAPIENS TRANSCRIPTION REPRESSOR TRANSCRIPTION-INHIBITOR COMPLEX
Ref.: DISCOVERY OF A B-CELL LYMPHOMA 6 PROTEIN-PROTEIN IN INHIBITOR BY A BIOPHYSICS-DRIVEN FRAGMENT-BASED APP J. MED. CHEM. V. 60 4358 2017
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
2 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
3 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
4 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
5 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
6 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
7 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
8 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
2 3LBZ Ki = 147 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
3 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
4 5N21 ic50 = 0.35 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
5 5N1Z ic50 = 0.0029 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
6 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
7 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
8 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
9 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
10 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
11 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
12 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
13 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
2 3LBZ Ki = 147 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
3 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
4 5N21 ic50 = 0.35 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
5 5N1Z ic50 = 0.0029 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
6 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
7 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
8 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
9 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
10 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
11 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
12 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
13 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7Z6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 7Z6 1 1
2 7ZO 0.52381 0.849057
3 YAM 0.460177 0.64557
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5X4Q; Ligand: 7Z6; Similar sites found: 9
This union binding pocket(no: 1) in the query (biounit: 5x4q.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4A7W GTP 0.01248 0.41752 None
2 4B7P 9UN 0.02864 0.41395 None
3 4UCC ZKW 0.01498 0.41428 1.41844
4 2WR1 NAG 0.00001138 0.5265 6.38298
5 4ZOM 4Q3 0.03082 0.4273 7.80142
6 4MRP GSH 0.02974 0.41082 7.80142
7 4RW3 PLM 0.002806 0.4812 13.4752
8 5OCA 9QZ 0.002985 0.46574 14.8936
9 3D78 NBB 0.02408 0.42726 18.4874
Feedback