Receptor
PDB id Resolution Class Description Source Keywords
5MWD 1.85 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB-DOMAIN WITH COMPOUND 2 HOMO SAPIENS TRANSCRIPTION INHIBITOR
Ref.: CHEMICALLY INDUCED DEGRADATION OF THE ONCOGENIC TRANSCRIPTION FACTOR BCL6. CELL REP V. 20 2860 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TJ3 A:201;
 Valid;
 none;
 ic50 = 632 nM
354.794 C17 H15 Cl N6 O Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MW2 2.35 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF BCL-6 BTB-DOMAIN WITH BI-3802 HOMO SAPIENS TRANSCRIPTION INHIBITOR
Ref.: CHEMICALLY INDUCED DEGRADATION OF THE ONCOGENIC TRANSCRIPTION FACTOR BCL6. CELL REP V. 20 2860 2017
Members (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 5MW6 ic50 = 18648 nM RC0 C15 H13 Cl2 N5 Cc1cc(n(n1....
2 5N20 ic50 = 61 uM 8GN C24 H29 N9 O CC(=O)Nc1c....
3 3LBZ Kd = 138 uM Z89 C15 H9 Br N2 O6 S2 c1cc2c(cc1....
4 6TOG ic50 = 207 uM NQH C10 H10 Cl N3 c1cnc(c(c1....
5 6CQ1 Kd = 219 uM F8J C30 H39 N7 O S CC(C)NC(=O....
6 4CP3 - RBT C46 H62 N4 O11 Cc1c(c2c3c....
7 6TOH ic50 = 10.5 uM NQK C15 H12 Cl N5 O CN1c2ccc(c....
8 6TOI ic50 = 1.7 uM NQN C18 H18 Cl N5 O2 C[C@H](CCN....
9 5MW2 ic50 < 3 nM U52 C24 H29 Cl N6 O3 C[C@@H]1C[....
10 6EW6 Kd > 829 uM C0H C9 H8 Cl N5 c1ccc(c(c1....
11 6C3L Kd = 44 uM EGP C31 H39 N7 O2 S CN1CCN(CC1....
12 6TOF ic50 = 86 uM NQE C15 H13 N5 O CN1c2ccc(c....
13 6TON ic50 = 0.097 uM NR5 C25 H35 Cl N6 O3 CC1(CN(CC(....
14 6EW8 - C0Q C21 H25 Cl N6 O3 CN1c2c(cc3....
15 6TOK ic50 = 0.26 uM NQT C22 H26 Cl N7 O2 Cc1cc(n(n1....
16 5N21 Kd = 1.1 uM 8HN C22 H21 N7 O3 c1cc2c(cc1....
17 5MWD ic50 = 632 nM TJ3 C17 H15 Cl N6 O Cc1cc(n(n1....
18 6EW7 ic50 = 2.9 uM C1W C17 H11 Cl2 F N4 O2 c1cc(ccc1N....
19 6TOO ic50 = 5.4 uM NR8 C18 H18 Cl N5 O2 CC[C@@H](C....
20 5N1Z Kd = 0.0065 uM 8GQ C25 H25 N7 O4 c1c2cc(c3c....
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: TJ3; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 TJ3 1 1
2 RC0 0.564103 0.775862
3 7ZO 0.556962 0.775862
4 7Z6 0.526316 0.761905
5 NQT 0.50505 0.727273
Similar Ligands (3D)
Ligand no: 1; Ligand: TJ3; Similar ligands found: 17
No: Ligand Similarity coefficient
1 UT4 0.9061
2 6EP 0.9026
3 F45 0.8954
4 CK6 0.8927
5 CK8 0.8923
6 B5T 0.8900
7 PVP 0.8881
8 3U5 0.8832
9 G3B 0.8792
10 GKW 0.8788
11 7BH 0.8772
12 HDT 0.8725
13 T9N 0.8720
14 CK7 0.8665
15 6QJ 0.8645
16 6QO 0.8644
17 MTZ 0.8533
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MW2; Ligand: U52; 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: 5mw2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5MW2; Ligand: U52; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5mw2.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
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