Receptor
PDB id Resolution Class Description Source Keywords
6U9R 2.1 Å EC: 2.1.1.43 MLL1 SET N3861I/Q3867L BOUND TO INHIBITOR 12 (TC-5140) 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
Q2P B:4002;
A:4002;
 Valid;
Valid;
 none;
none;
 ic50 = 99.5 nM
561.033 C25 H33 Cl N8 O5 c1cc(...
ZN A:4001;
B:4001;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
65.409 Zn [Zn+2...
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: Q2P; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 Q2P 1 1
2 Q34 0.8 1
3 Q2M 0.721739 0.896104
4 Q2V 0.661157 0.933333
5 KB1 0.576271 0.933333
6 OZP 0.572581 0.894737
7 K15 0.564103 0.8375
8 KXW 0.556452 0.894737
9 62X 0.555556 0.817073
10 KYE 0.536585 0.82716
11 SA8 0.535714 0.846154
12 F0P 0.523077 0.894737
13 KH3 0.507812 0.82716
14 HZ2 0.503876 0.871795
15 HY8 0.496183 0.871795
16 SFG 0.478261 0.851351
17 KY5 0.47619 0.868421
18 KY2 0.455285 0.802469
19 DZD 0.453901 0.755814
20 SAH 0.453782 0.866667
21 SAI 0.453782 0.855263
22 KYB 0.448 0.802469
23 EEM 0.446281 0.802469
24 00A 0.444444 0.77381
25 5X8 0.440678 0.84
26 S7M 0.439024 0.802469
27 N37 0.437956 0.831169
28 KY8 0.4375 0.846154
29 0UM 0.436508 0.835443
30 EP4 0.435185 0.759494
31 SRP 0.427419 0.729412
32 LAD 0.426357 0.755814
33 FA5 0.424242 0.75
34 XAH 0.421053 0.719101
35 5CD 0.420561 0.810811
36 36A 0.42029 0.934211
37 CA0 0.420168 0.697674
38 F2R 0.41958 0.703297
39 BA3 0.418803 0.694118
40 9SN 0.416667 0.744186
41 KG4 0.416667 0.697674
42 V47 0.416 0.813333
43 B4P 0.415254 0.694118
44 AP5 0.415254 0.694118
45 AMO 0.414062 0.729412
46 A2D 0.413793 0.694118
47 NB8 0.412214 0.704545
48 TXA 0.412214 0.689655
49 AN2 0.411765 0.666667
50 5AL 0.41129 0.705882
51 5N5 0.411215 0.776316
52 AHX 0.410853 0.685393
53 EU9 0.410072 0.75
54 A4D 0.407407 0.753247
55 MAO 0.40678 0.744186
56 OOB 0.40625 0.72619
57 ADN 0.40566 0.753247
58 RAB 0.40566 0.753247
59 XYA 0.40566 0.753247
60 DTA 0.405405 0.769231
61 ATP 0.404959 0.674419
62 HEJ 0.404959 0.674419
63 ACP 0.404959 0.678161
64 SSA 0.404762 0.635417
65 KAA 0.40458 0.666667
66 ADP 0.403361 0.674419
67 SAM 0.403226 0.802469
68 DSZ 0.403101 0.652632
69 YLP 0.402878 0.741573
70 AQP 0.401639 0.674419
71 5FA 0.401639 0.674419
72 54H 0.401575 0.608247
73 VMS 0.401575 0.608247
74 ME8 0.401515 0.719101
75 NAX 0.4 0.707865
76 DLL 0.4 0.72619
77 AT4 0.4 0.651685
78 A 0.4 0.690476
79 SON 0.4 0.729412
80 AMP 0.4 0.690476
81 TXD 0.4 0.732558
Similar Ligands (3D)
Ligand no: 1; Ligand: Q2P; 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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