Receptor
PDB id Resolution Class Description Source Keywords
6U9M 2.05 Å EC: 2.1.1.43 MLL1 SET N3861I/Q3867L BOUND TO INHIBITOR 16 (TC-5109) HOMO SAPIENS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT SMALL-MOLECULE INHIBITORS OF ML METHYLTRANSFERASE. ACS MED.CHEM.LETT. V. 11 1348 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Q2M B:4003;
A:4002;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 1.162;
Atoms found MORE than expected: % Diff = 1.162;
 ic50 = 66.5 nM
532.616 C23 H32 N8 O5 S c1cc(...
ZN A:4001;
B:4001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
GOL B:4002;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6U9N 1.95 Å EC: 2.1.1.43 MLL1 SET N3861I/Q3867L BOUND TO INHIBITOR 14 (TC-5139) HOMO SAPIENS TRANSFERASE TRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF POTENT SMALL-MOLECULE INHIBITORS OF ML METHYLTRANSFERASE. ACS MED.CHEM.LETT. V. 11 1348 2020
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 37 families.
1 6U9M ic50 = 66.5 nM Q2M C23 H32 N8 O5 S c1cc(sc1)C....
2 6U9N ic50 = 55.6 nM Q34 C25 H33 Cl N8 O5 c1cc(ccc1C....
3 6U9K ic50 = 138.4 nM Q2V C33 H42 N8 O5 c1ccc(cc1)....
4 6U9R ic50 = 99.5 nM Q2P C25 H33 Cl N8 O5 c1cc(cc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 6U9M ic50 = 66.5 nM Q2M C23 H32 N8 O5 S c1cc(sc1)C....
2 6U9N ic50 = 55.6 nM Q34 C25 H33 Cl N8 O5 c1cc(ccc1C....
3 6U9K ic50 = 138.4 nM Q2V C33 H42 N8 O5 c1ccc(cc1)....
4 6U9R ic50 = 99.5 nM Q2P C25 H33 Cl N8 O5 c1cc(cc(c1....
5 2W5Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 2W5Y - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6U9M ic50 = 66.5 nM Q2M C23 H32 N8 O5 S c1cc(sc1)C....
2 6U9N ic50 = 55.6 nM Q34 C25 H33 Cl N8 O5 c1cc(ccc1C....
3 6U9K ic50 = 138.4 nM Q2V C33 H42 N8 O5 c1ccc(cc1)....
4 6U9R ic50 = 99.5 nM Q2P C25 H33 Cl N8 O5 c1cc(cc(c1....
5 4Z4P - SAH C14 H20 N6 O5 S c1nc(c2c(n....
6 2W5Z - SAH C14 H20 N6 O5 S c1nc(c2c(n....
7 2W5Y - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Q2M; Similar ligands found: 82
No: Ligand ECFP6 Tc MDL keys Tc
1 Q2M 1 1
2 Q34 0.745455 0.896104
3 Q2P 0.721739 0.896104
4 Q2V 0.695652 0.932432
5 KB1 0.59292 0.857143
6 62X 0.585586 0.8375
7 K15 0.580357 0.858974
8 KXW 0.571429 0.893333
9 SA8 0.566038 0.868421
10 KYE 0.550847 0.848101
11 OZP 0.54918 0.893333
12 HZ2 0.540984 0.87013
13 KH3 0.532787 0.848101
14 HY8 0.532258 0.87013
15 F0P 0.5 0.893333
16 EEM 0.495575 0.822785
17 SAI 0.491071 0.878378
18 SFG 0.490909 0.875
19 SAH 0.477876 0.916667
20 S7M 0.474138 0.846154
21 5X8 0.464286 0.888889
22 KY5 0.463415 0.866667
23 EP4 0.460784 0.779221
24 KY8 0.447154 0.844156
25 0UM 0.446281 0.857143
26 RAB 0.444444 0.773333
27 XYA 0.444444 0.773333
28 ADN 0.444444 0.773333
29 KY2 0.441667 0.822785
30 EU9 0.439394 0.767442
31 N37 0.43609 0.828947
32 KYB 0.434426 0.822785
33 A4D 0.431373 0.797297
34 5CD 0.431373 0.783784
35 MAO 0.428571 0.761905
36 DTA 0.428571 0.789474
37 SSA 0.425 0.666667
38 MTA 0.424528 0.8
39 SAM 0.423729 0.846154
40 DSZ 0.422764 0.684783
41 5N5 0.421569 0.797297
42 6RE 0.418182 0.78481
43 AMP MG 0.418182 0.716049
44 CA0 0.417391 0.714286
45 MHZ 0.417391 0.783133
46 OOB 0.414634 0.722892
47 KG4 0.413793 0.714286
48 SMM 0.413223 0.814815
49 SRP 0.413223 0.746988
50 V47 0.413223 0.810811
51 KAA 0.412698 0.698925
52 GSU 0.412698 0.703297
53 LAD 0.412698 0.77381
54 AMO 0.41129 0.746988
55 FA5 0.410853 0.746988
56 VMS 0.409836 0.638298
57 54H 0.409836 0.638298
58 ME8 0.409449 0.755814
59 SXZ 0.409449 0.87013
60 LMS 0.409091 0.648352
61 AMP 0.409091 0.707317
62 A 0.409091 0.707317
63 SON 0.408696 0.746988
64 5AL 0.408333 0.722892
65 AHX 0.408 0.701149
66 00A 0.408 0.689655
67 XAH 0.407692 0.735632
68 F2R 0.407143 0.719101
69 GJV 0.40708 0.775
70 53H 0.406504 0.631579
71 5CA 0.406504 0.666667
72 8LQ 0.406504 0.72619
73 SRA 0.405405 0.714286
74 A5A 0.404959 0.652174
75 3DH 0.40367 0.8
76 BA3 0.403509 0.690476
77 GEK 0.403226 0.88
78 M2T 0.401869 0.759494
79 AOC 0.401786 0.776316
80 B4P 0.4 0.690476
81 AP5 0.4 0.690476
82 LSS 0.4 0.652632
Similar Ligands (3D)
Ligand no: 1; Ligand: Q2M; 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 : 6U9N; Ligand: Q34; 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: 6u9n.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6U9N; Ligand: Q34; 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: 6u9n.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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