Receptor
PDB id Resolution Class Description Source Keywords
6U9K 2 Å EC: 2.1.1.43 MLL1 SET N3861I/Q3867L BOUND TO INHIBITOR 18 (TC-5153) 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
Q2V B:4003;
A:4002;
 Valid;
Valid;
 none;
none;
 ic50 = 138.4 nM
630.737 C33 H42 N8 O5 c1ccc...
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: Q2V; Similar ligands found: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 Q2V 1 1
2 Q2M 0.695652 0.932432
3 Q34 0.681035 0.933333
4 Q2P 0.661157 0.933333
5 KB1 0.577586 0.893333
6 KXW 0.570248 0.958333
7 62X 0.570175 0.871795
8 K15 0.565217 0.894737
9 SA8 0.550459 0.88
10 KYE 0.55 0.883117
11 OZP 0.548387 0.958333
12 HZ2 0.528 0.932432
13 KH3 0.52 0.883117
14 HY8 0.519685 0.932432
15 F0P 0.5 0.958333
16 SFG 0.477876 0.887324
17 SAH 0.465517 0.902778
18 SAI 0.465517 0.890411
19 KY5 0.464 0.930556
20 EEM 0.457627 0.833333
21 5X8 0.452174 0.875
22 S7M 0.45 0.833333
23 EP4 0.447619 0.789474
24 EU9 0.440298 0.776471
25 N37 0.437037 0.864865
26 0UM 0.435484 0.893333
27 KYB 0.435484 0.857143
28 FA5 0.434109 0.777778
29 8PZ 0.434109 0.673913
30 XYA 0.431373 0.783784
31 RAB 0.431373 0.783784
32 ADN 0.431373 0.783784
33 KY2 0.430894 0.857143
34 KY8 0.425197 0.905405
35 FYA 0.421875 0.775
36 A5D 0.420168 0.8
37 5CD 0.419048 0.794521
38 MAO 0.417391 0.771084
39 DTA 0.416667 0.8
40 OOB 0.416 0.753086
41 SMM 0.414634 0.802469
42 SSA 0.414634 0.655914
43 GSU 0.414062 0.692308
44 KAA 0.414062 0.706522
45 SAM 0.413223 0.833333
46 DSZ 0.412698 0.673913
47 SXZ 0.410853 0.857143
48 5N5 0.409524 0.808219
49 DLL 0.409449 0.753086
50 XAH 0.409091 0.764706
51 SRA 0.40708 0.682353
52 6RE 0.40708 0.794872
53 AMP MG 0.40708 0.725
54 MHZ 0.40678 0.814815
55 CA0 0.40678 0.722892
56 A4D 0.40566 0.783784
57 M2T 0.40367 0.746835
58 AOC 0.403509 0.786667
59 KG4 0.403361 0.722892
60 SRP 0.403226 0.756098
61 V47 0.403226 0.847222
62 LAD 0.403101 0.804878
63 AMO 0.401575 0.756098
64 VMS 0.4 0.62766
65 MTA 0.4 0.786667
66 54H 0.4 0.62766
Similar Ligands (3D)
Ligand no: 1; Ligand: Q2V; 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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