Receptor
PDB id Resolution Class Description Source Keywords
5H7H 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB DOMAIN IN COMPLEX WITH F13 HOMO SAPIENS TRANSCRIPTION REPRESSOR COMPLEX INHIBITOR TRANSCRIPTION-ICOMPLEX
Ref.: DISCOVERY OF HIGH-AFFINITY BCL6-BINDING PEPTIDE AND STRUCTURE-ACTIVITY RELATIONSHIP. BIOCHEM. BIOPHYS. RES. V. 482 310 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACE TRP ARG VAL PRO C:900;
B:800;
 Valid;
Valid;
 none;
none;
 ic50 = 170 uM
598.705 n/a O=C(N...
EDO A:1000;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
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 (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
70% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
12 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
13 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
14 3LBZ Kd = 138 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
15 6TOG ic50 = 207 uM NQH C10 H10 Cl N3 c1cnc(c(c1....
16 6CQ1 Kd = 219 uM F8J C30 H39 N7 O S CC(C)NC(=O....
17 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
18 6TOH ic50 = 10.5 uM NQK C15 H12 Cl N5 O CN1c2ccc(c....
19 6TOI ic50 = 1.7 uM NQN C18 H18 Cl N5 O2 C[C@H](CCN....
20 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
21 6EW6 Kd > 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
22 6C3L Kd = 44 uM EGP C31 H39 N7 O2 S CN1CCN(CC1....
23 6TOF ic50 = 86 uM NQE C15 H13 N5 O CN1c2ccc(c....
24 6TON ic50 = 0.097 uM NR5 C25 H35 Cl N6 O3 CC1(CN(CC(....
25 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
26 6TOK ic50 = 0.26 uM NQT C22 H26 Cl N7 O2 Cc1cc(n(n1....
27 5N21 Kd = 1.1 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
28 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
29 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
30 6TOO ic50 = 5.4 uM NR8 C18 H18 Cl N5 O2 CC[C@@H](C....
31 5N1Z Kd = 0.0065 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
50% Homology Family (31)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6TOM ic50 = 0.52 uM NQZ C24 H31 Cl F2 N6 O2 C[C@@H]1CN....
2 6TOJ ic50 = 0.86 uM NQQ C19 H20 Cl N5 O2 CC(C)(CCN1....
3 5X9O Kd = 5 uM 80R C13 H9 Cl N4 O3 c1cc2c(cc1....
4 5X4P Kd = 9.3 uM 7ZO C12 H9 Cl N4 O c1cc2c(cc1....
5 5X4O Kd = 88 uM YAM C21 H20 F3 N7 O3 S CN(c1c(ccc....
6 5H7H ic50 = 170 uM ACE TRP ARG VAL PRO n/a n/a
7 5X4N Kd = 68 uM 7ZL C10 H9 Cl N4 c1ccc(cc1)....
8 5X4M Kd = 1200 uM 7ZF C9 H9 N5 c1ccc(cc1)....
9 5X4Q Kd = 0.078 uM 7Z6 C18 H15 Cl N6 O c1cc(cnc1)....
10 5X9P ic50 = 0.13 uM 80L C16 H14 Cl N5 O5 c1cc2c(cc1....
11 6TOL ic50 = 0.15 uM NQW C23 H31 Cl N6 O3 C[C@@H]1CN....
12 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
13 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
14 3LBZ Kd = 138 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
15 6TOG ic50 = 207 uM NQH C10 H10 Cl N3 c1cnc(c(c1....
16 6CQ1 Kd = 219 uM F8J C30 H39 N7 O S CC(C)NC(=O....
17 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
18 6TOH ic50 = 10.5 uM NQK C15 H12 Cl N5 O CN1c2ccc(c....
19 6TOI ic50 = 1.7 uM NQN C18 H18 Cl N5 O2 C[C@H](CCN....
20 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
21 6EW6 Kd > 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
22 6C3L Kd = 44 uM EGP C31 H39 N7 O2 S CN1CCN(CC1....
23 6TOF ic50 = 86 uM NQE C15 H13 N5 O CN1c2ccc(c....
24 6TON ic50 = 0.097 uM NR5 C25 H35 Cl N6 O3 CC1(CN(CC(....
25 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
26 6TOK ic50 = 0.26 uM NQT C22 H26 Cl N7 O2 Cc1cc(n(n1....
27 5N21 Kd = 1.1 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
28 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
29 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
30 6TOO ic50 = 5.4 uM NR8 C18 H18 Cl N5 O2 CC[C@@H](C....
31 5N1Z Kd = 0.0065 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ACE TRP ARG VAL PRO; Similar ligands found: 73
No: Ligand ECFP6 Tc MDL keys Tc
1 ACE TRP ARG VAL PRO 1 1
2 LYS ARG LYS SER ARG TRP ASP GLU THR PRO 0.574194 0.861111
3 ALA TRP VAL ILE PRO ALA 0.565574 0.833333
4 LYS VAL PRO ARG ASN GLN ASP TRP LEU 0.55414 0.9
5 ALA ASN SER ARG TRP PRO THR THR ARG LEU 0.540541 0.851351
6 PRO SER ARG TRP 0.536 0.782609
7 ALA VAL PRO TRP 0.533333 0.875
8 MET TRP ARG PRO TRP 0.521127 0.842857
9 SER TRP PHE PRO 0.52 0.771429
10 PRO ARG PRO ILE LEU LEU PRO TRP ARG NH2 0.513514 0.910448
11 ARG ARG ARG TRP ARG ARG LEU THR VAL 0.511111 0.774648
12 ALA ASN SER ARG TRP GLN VAL THR ARG VAL 0.510791 0.753425
13 ALA ASN SER ARG TRP PRO THR SER ALY ILE 0.509202 0.828947
14 ALA ASN SER ARG TRP PRO ALY SER ILE ILE 0.5 0.84
15 ALA TRP ARG HIS PRO GLN PHE GLY GLY 0.5 0.910448
16 PHE LEU TRP GLY PRO ARG ALA LEU VAL 0.496855 0.940298
17 ARG ARG ARG ARG TRP ARG GLU ARG GLN 0.496183 0.80303
18 ACE GLN GLU ARG GLU VAL PRO CYS 0.492424 0.878788
19 SER ARG ARG TRP ARG ARG TRP ASN ARG 0.484615 0.712329
20 ARG PHE PRO LEU THR PHE GLY TRP 0.484472 0.875
21 ILE ARG TYR PRO LYS THR PHE GLY TRP 0.479769 0.826667
22 ALA ASN SER ARG TRP PRO THR SER FAK ILE 0.47929 0.78481
23 IPF 0.47482 0.771429
24 ARG ARG ARG TRP HIS ARG TRP ARG LEU 0.474453 0.808824
25 ARG GLN TRP GLY PRO ASP PRO ALA ALA VAL 0.473054 0.940298
26 GLU GLY PRO ARG ASN GLN ASP TRP LEU 0.469136 0.9
27 ALA ASN SER ARG TRP PRO THR SER 2KK ILE 0.465517 0.775
28 ARG PHE PRO LEU THR PHE GLY TRP CYS PHE 0.465116 0.851351
29 ARG LEU TRP SER 0.465116 0.794118
30 ARG TYR PRO LEU THR PHE GLY TRP 0.464286 0.851351
31 MET SER LEU PRO GLY ARG TRP LYS PRO LYS 0.462428 0.828947
32 ALA LEU TRP GLY PHE VAL PRO VAL LEU 0.461538 0.850746
33 PHE PRO ARG PRO TRP LEU HIS GLY LEU 0.458333 0.913043
34 GLY GLU GLU TRP GLY PRO TRP VAL NH2 0.457746 0.863636
35 ALA ASN SER ARG TRP PRO THR SER 2KP ILE 0.457627 0.775
36 ILE SER PRO ARG THR LEU ASP ALA TRP 0.455621 0.851351
37 ARG TYR PRO LEU THR LEU GLY TRP CYS PHE 0.449438 0.828947
38 ARG ARG LYS TRP ARG ARG TRP HIS LEU 0.448276 0.823529
39 ALA ASN SER ARG TRP GLN THR SER ILE ILE 0.445161 0.706667
40 ACE GLU TRP TRP TRP 0.444444 0.651515
41 GLY SER ASP PRO TRP LYS 0.443662 0.760563
42 TRP PRO TRP 0.442623 0.8
43 GLY PHE ARG PRO 0.44 0.846154
44 ARG ARG LYS TRP CIR ARG TRP HIS LEU 0.436242 0.811594
45 ALA ASN SER ARG TRP GLN ASP THR ARG LEU 0.435897 0.743243
46 ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.432584 0.913043
47 ALA ASN SER ARG TRP ALY THR SER ILE ILE 0.43125 0.723684
48 ARG TYR PRO LEU THR PHE GLY TRP CYS PHE 0.430939 0.815789
49 SER ARG TYR TRP ALA ILE ARG THR ARG 0.43038 0.710526
50 ALA LEU TRP GLY PHE PHE PRO VAL LEU 0.427673 0.850746
51 ALA ASN SER ARG VAL PRO THR SER ILE ILE 0.426573 0.767123
52 ASN GLN DPR TRP GLN 0.425532 0.75
53 SER PRO LEU ASP SER LEU TRP TRP ILE 0.424837 0.77027
54 GLY HIS ARG PRO 0.423077 0.863636
55 GLU LEU ARG SER ARG TYR TRP ALA ILE 0.42236 0.714286
56 MET TYR TRP TYR PRO TYR 0.413333 0.72973
57 GLU PRO GLN ALA PRO TRP MET GLU GLN 0.407643 0.788732
58 ACE TRP HIS THR ALA NH2 NH2 0.406015 0.628571
59 ALA PRO ALA TRP LEU PHE GLU ALA 0.405063 0.850746
60 SER SER THR ARG GLY ILE SER GLN LEU TRP 0.404908 0.743243
61 ACE ASN TRP GLU THR PHE 0.404255 0.60274
62 PRO GLY LEU TRP LYS SER 0.40411 0.772727
63 ALA SER LEU ASN LEU PRO ALA VAL SER TRP 0.403727 0.780822
64 LEU LEU TRP ASN GLY PRO MET GLN VAL 0.403614 0.780822
65 SER HIS PRO ARG PRO ILE ARG VAL 0.402597 0.821918
66 PHE SER ASP PRO TRP GLY GLY 0.402597 0.75
67 LEU LEU TRP ALA GLY PRO MET ALA VAL 0.4 0.828571
68 ASP TRP GLU ILE VAL 0.4 0.647059
69 LEU LEU TRP ASN GLY PRO ILE ALA VAL 0.4 0.814286
70 LYS ARG TRP ILE ILE LEU GLY LEU ASN LYS 0.4 0.814286
71 DPN PRO DAR ILE NH2 0.4 0.833333
72 DPN PRO DAR DTH NH2 0.4 0.797101
73 MDL 0.4 0.684932
Similar Ligands (3D)
Ligand no: 1; Ligand: ACE TRP ARG VAL PRO; 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 : 5X4Q; Ligand: 7Z6; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5x4q.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1NU4 MLA 9.27835
2 1NU4 MLA 9.27835
3 1NU4 MLA 9.27835
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