Receptor
PDB id Resolution Class Description Source Keywords
5MW6 1.65 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE BCL6 BTB-DOMAIN WITH COMPOUND 1 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
RC0 A:202;
A:201;
Valid;
Valid;
none;
none;
ic50 = 18648 nM
334.203 C15 H13 Cl2 N5 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: RC0; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 RC0 1 1
2 TJ3 0.564103 0.775862
3 658 0.545455 1
4 NQT 0.523256 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: RC0; Similar ligands found: 59
No: Ligand Similarity coefficient
1 CK6 0.9311
2 UUL 0.9172
3 CK8 0.9165
4 B6B 0.9145
5 K6B 0.9145
6 6EP 0.9120
7 I46 0.9073
8 XO3 0.9056
9 4UB 0.9037
10 460 0.9019
11 2HW 0.8992
12 UNM 0.8969
13 O74 0.8965
14 F45 0.8950
15 6QJ 0.8944
16 1QJ 0.8928
17 EVU 0.8925
18 4V9 0.8919
19 6XC 0.8903
20 8MY 0.8894
21 29B 0.8890
22 GG5 0.8882
23 583 0.8858
24 1BJ 0.8855
25 L0F 0.8826
26 ZZ6 0.8815
27 CQU 0.8812
28 REN 0.8808
29 UI2 0.8807
30 362 0.8801
31 P4A 0.8796
32 TDH 0.8793
33 C9Q 0.8792
34 35X 0.8724
35 DTQ 0.8710
36 0JP 0.8707
37 YI5 0.8701
38 S0K 0.8698
39 FVY 0.8671
40 3RA 0.8664
41 BYE 0.8656
42 XEZ 0.8653
43 855 0.8652
44 61Y 0.8648
45 EU2 0.8648
46 9ZS 0.8631
47 1TM 0.8624
48 PDB 0.8610
49 T3S 0.8599
50 50R 0.8594
51 2H4 0.8587
52 LCI 0.8587
53 KTK 0.8586
54 EHR 0.8585
55 FB8 0.8572
56 8XT 0.8569
57 OA5 0.8567
58 JYM 0.8566
59 26K 0.8555
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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