Receptor
PDB id Resolution Class Description Source Keywords
5x9o 1.58 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 NOVEL B-CELL LYMPHOMA 6 (BCL6)-COREP INTERACTION INHIBITOR BY UTILIZING STRUCTURE-BASED DESIGN BIOORG. MED. CHEM. V. 25 4876 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
K A:803;
 Part of Protein;
 none;
 submit data
39.098 K [K+]
80R A:801;
 Valid;
 none;
 Kd = 5 uM
304.689 C13 H9 Cl N4 O3 c1cc2...
EDO A:802;
 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: 80R; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 80R 1 1
2 80L 0.5 0.816901
Similar Ligands (3D)
Ligand no: 1; Ligand: 80R; Similar ligands found: 107
No: Ligand Similarity coefficient
1 OUL 0.9388
2 797 0.9189
3 0VN 0.9178
4 BGK 0.9095
5 2ZT 0.9045
6 U32 0.9043
7 4WA 0.9004
8 HAU 0.9003
9 9RK 0.8996
10 IYX 0.8983
11 TVC 0.8968
12 DN8 0.8967
13 BAI 0.8962
14 E8Z 0.8948
15 UV4 0.8945
16 9MK 0.8936
17 EUB 0.8925
18 88S 0.8924
19 E98 0.8912
20 9ME 0.8905
21 Q92 0.8904
22 5R9 0.8900
23 H1L 0.8898
24 4JV 0.8893
25 E92 0.8893
26 4KN 0.8867
27 1UT 0.8859
28 97K 0.8858
29 FO5 0.8856
30 NVS 0.8851
31 9N2 0.8847
32 F13 0.8841
33 7ZO 0.8839
34 22M 0.8824
35 0HV 0.8804
36 0DJ 0.8801
37 ZUF 0.8799
38 55H 0.8797
39 0RA 0.8792
40 WF4 0.8790
41 S1C 0.8789
42 100 0.8786
43 F38 0.8780
44 1GV 0.8775
45 W2E 0.8772
46 91F 0.8768
47 4DE 0.8767
48 QRP 0.8766
49 1VG 0.8765
50 LZ3 0.8765
51 4P9 0.8756
52 JZJ 0.8753
53 72H 0.8753
54 NZ4 0.8752
55 TQT 0.8745
56 BRN 0.8741
57 00G 0.8740
58 6ZM 0.8740
59 GA6 0.8734
60 4PG 0.8732
61 4KC 0.8730
62 40N 0.8715
63 A9E 0.8714
64 IPJ 0.8713
65 7SB 0.8707
66 056 0.8702
67 WDX 0.8697
68 5UM 0.8696
69 0S0 0.8695
70 4BG 0.8683
71 M16 0.8681
72 L43 0.8677
73 F2B 0.8675
74 7DE 0.8672
75 XZ1 0.8671
76 J3B 0.8666
77 I0D 0.8662
78 LZ7 0.8658
79 4ZW 0.8657
80 T5J 0.8655
81 XAV 0.8654
82 06R 0.8643
83 FSB 0.8642
84 08C 0.8636
85 78H 0.8625
86 5ET 0.8623
87 EBB 0.8618
88 U55 0.8613
89 F33 0.8613
90 9X0 0.8612
91 NQK 0.8611
92 S16 0.8607
93 31F 0.8600
94 87F 0.8592
95 4UJ 0.8592
96 NPZ 0.8592
97 GQZ 0.8580
98 LU2 0.8575
99 9B2 0.8566
100 9C8 0.8565
101 PT1 0.8561
102 UUL 0.8555
103 NQE 0.8554
104 H0V 0.8550
105 0JB 0.8549
106 135 0.8533
107 JV5 0.8528
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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