Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN B:4002;
A:4002;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
Q34 B:4001;
A:4001;
 Valid;
Valid;
 none;
none;
 ic50 = 55.6 nM
561.033 C25 H33 Cl N8 O5 c1cc(...
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: Q34; Similar ligands found: 107
No: Ligand ECFP6 Tc MDL keys Tc
1 Q34 1 1
2 Q2P 0.8 1
3 Q2M 0.745455 0.896104
4 Q2V 0.681035 0.933333
5 KB1 0.621622 0.933333
6 62X 0.585586 0.817073
7 K15 0.580357 0.8375
8 SA8 0.566038 0.846154
9 OZP 0.561983 0.894737
10 KXW 0.558333 0.894737
11 KYE 0.550847 0.82716
12 KH3 0.545455 0.82716
13 HZ2 0.528455 0.871795
14 HY8 0.52 0.871795
15 F0P 0.5 0.894737
16 SFG 0.490909 0.851351
17 SAH 0.477876 0.866667
18 SAI 0.477876 0.855263
19 EEM 0.469565 0.802469
20 00A 0.466667 0.77381
21 5X8 0.464286 0.84
22 S7M 0.461538 0.802469
23 EP4 0.460784 0.759494
24 KY5 0.451613 0.868421
25 0UM 0.446281 0.835443
26 5CD 0.445545 0.810811
27 KY2 0.441667 0.802469
28 KYB 0.434426 0.802469
29 A4D 0.431373 0.753247
30 RAB 0.43 0.753247
31 ADN 0.43 0.753247
32 XYA 0.43 0.753247
33 CA0 0.429825 0.697674
34 MAO 0.428571 0.744186
35 DTA 0.428571 0.769231
36 BA3 0.428571 0.694118
37 KG4 0.426087 0.697674
38 N37 0.425373 0.831169
39 SRP 0.425 0.729412
40 SSA 0.425 0.635417
41 AP5 0.424779 0.694118
42 B4P 0.424779 0.694118
43 LAD 0.424 0.755814
44 KY8 0.424 0.846154
45 GSU 0.424 0.670213
46 SAM 0.423729 0.802469
47 A2D 0.423423 0.694118
48 DSZ 0.422764 0.652632
49 AMO 0.422764 0.729412
50 FA5 0.421875 0.75
51 5N5 0.421569 0.776316
52 AN2 0.421053 0.666667
53 SON 0.421053 0.729412
54 5AL 0.420168 0.705882
55 AHX 0.419355 0.685393
56 XAH 0.418605 0.719101
57 AMP MG 0.418182 0.698795
58 6RE 0.418182 0.765432
59 EU9 0.41791 0.75
60 MHZ 0.417391 0.764706
61 F2R 0.417266 0.703297
62 ACP 0.413793 0.678161
63 ATP 0.413793 0.674419
64 HEJ 0.413793 0.674419
65 V47 0.413223 0.813333
66 8LH 0.413223 0.689655
67 SMM 0.413223 0.77381
68 KAA 0.412698 0.666667
69 WAQ 0.412698 0.752941
70 ADP 0.412281 0.674419
71 T99 0.411765 0.651685
72 TAT 0.411765 0.651685
73 DZD 0.411348 0.755814
74 MTA 0.411215 0.75641
75 5FA 0.410256 0.674419
76 AQP 0.410256 0.674419
77 54H 0.409836 0.608247
78 VMS 0.409836 0.608247
79 ME8 0.409449 0.719101
80 TXA 0.409449 0.689655
81 SXZ 0.409449 0.825
82 A 0.409091 0.690476
83 AMP 0.409091 0.690476
84 LMS 0.409091 0.617021
85 7MD 0.409091 0.738636
86 AT4 0.408696 0.651685
87 YSA 0.407692 0.652632
88 TXD 0.407407 0.732558
89 GJV 0.40708 0.756098
90 AGS 0.40678 0.644444
91 5CA 0.406504 0.635417
92 53H 0.406504 0.602041
93 8LQ 0.406504 0.709302
94 SRA 0.405405 0.659091
95 M33 0.405172 0.666667
96 ADX 0.405172 0.617021
97 A5A 0.404959 0.621053
98 3DH 0.40367 0.75641
99 OOB 0.403226 0.72619
100 8QN 0.403226 0.705882
101 M2T 0.401869 0.719512
102 AOC 0.401786 0.75641
103 50T 0.401709 0.666667
104 6YZ 0.401639 0.678161
105 YLP 0.4 0.741573
106 LSS 0.4 0.622449
107 ACQ 0.4 0.678161
Similar Ligands (3D)
Ligand no: 1; Ligand: Q34; 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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