-->
Receptor
PDB id Resolution Class Description Source Keywords
4UYF 1.6 Å NON-ENZYME: OTHER N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET BBROMODOMAIN
Ref.: THE DISCOVERY OF I-BET726 (GSK1324726A), A POTENT TETRAHYDROQUINOLINE APOA1 UP-REGULATOR AND SELECTIV BROMODOMAIN INHIBITOR. J.MED.CHEM. V. 57 8111 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
73B B:1185;
A:1191;
C:1183;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 4.4 nM
434.915 C25 H23 Cl N2 O3 C[C@H...
EDO C:1182;
A:1190;
B:1184;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
SO4 A:1192;
C:1184;
B:1186;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4UYF 1.6 Å NON-ENZYME: OTHER N-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET BBROMODOMAIN
Ref.: THE DISCOVERY OF I-BET726 (GSK1324726A), A POTENT TETRAHYDROQUINOLINE APOA1 UP-REGULATOR AND SELECTIV BROMODOMAIN INHIBITOR. J.MED.CHEM. V. 57 8111 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4UYF Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 73B; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 73B 1 1
2 9S3 0.515789 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 57
This union binding pocket(no: 1) in the query (biounit: 4uyf.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1N8V BDD None
2 1JQ9 PHE LEU SER TYR LYS 1.65289
3 2WD7 NAP 1.94805
4 2P4Y C03 3.24675
5 3FUR Z12 3.24675
6 3B1M KRC 3.24675
7 3H4V NAP 3.24675
8 3ZS7 ATP 3.24675
9 1Q0H FOM 3.8961
10 1Q0H NDP 3.8961
11 6EQS BV8 3.8961
12 4WGF HX2 3.8961
13 5UAV NDP 3.8961
14 4A2A ATP 3.8961
15 4OAR 2S0 3.8961
16 1HG4 LPP 3.8961
17 4W93 3L9 4.54545
18 1OC2 TDX 4.54545
19 1OC2 NAD 4.54545
20 2R2N PMP 4.54545
21 2R2N KYN 4.54545
22 1M2Z DEX 5.19481
23 4P6W MOF 5.84416
24 1UP7 NAD 5.84416
25 4G2R H1L 6.49351
26 4K26 NDP 6.49351
27 5KHD C2E 6.59341
28 3H0A D30 7.79221
29 1FM9 570 7.79221
30 1RDT 570 7.79221
31 2XN5 FUN 7.79221
32 4AZ3 S35 8.44156
33 6BWL NAD 9.09091
34 3KMW ATP 9.09091
35 1ZOA 140 9.74026
36 2C29 NAP 11.039
37 3QCJ NX4 12.987
38 1UA7 ACI GLD GLC ACI G6D BGC 13.6364
39 4IKR PVP 18.1818
40 4R6W SAH 18.8312
41 4CLR NAP 20.7792
42 5JDC NAP 20.7792
43 4CM8 NAP 20.7792
44 5IGL BMF 30.5195
45 5LJ0 6XX 32.3077
46 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 32.4675
47 5MG2 7M8 34.3066
48 4YC9 4C1 35.0649
49 5W0E 9U4 37.1622
50 3UVD MB3 38.7097
51 6DF7 G9V 39.6104
52 5TPX 7H7 39.8374
53 6AY3 C3J 41.7391
54 5I8G 69E 44.8052
55 5MLJ 9ST 45.5357
56 5ML0 P2L 48.1818
57 5XXH E0D 49.6241
Pocket No.: 2; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 4uyf.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM 1.94805
2 3G9E RO7 3.24675
3 1DNP FAD 3.24675
4 3COW 52H 3.24675
5 5GVL GI8 3.8961
6 5GVL PLG 3.8961
7 4TWP AXI 3.8961
8 1SR7 MOF 3.8961
9 3MAX LLX 6.49351
10 3EI9 PL6 7.79221
11 5YVT NAI 7.79221
12 3MDV CL6 9.09091
13 1AJS PLA 12.3377
14 4C3Y ANB 13.6364
15 4C3Y FAD 13.6364
16 1M13 HYF 14.9351
17 1G8K MGD 20.1299
18 1NP7 FAD 20.7792
Pocket No.: 3; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found with APoc: 19
This union binding pocket(no: 3) in the query (biounit: 4uyf.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1YDK GTX None
2 5BQS 4VN 1.2987
3 3IPQ 965 3.8961
4 1TCO FK5 4.54545
5 5APK 76E 5.19481
6 1SDW IYT 5.19481
7 1SVM ATP 5.84416
8 4P6X HCY 5.84416
9 4LA7 A1O 5.84416
10 1VPV PLM 7.14286
11 1QM5 GLC GLC GLC PO4 SGC GLC 7.14286
12 2O4J VD4 7.14286
13 4UXH T5A 7.6087
14 6ADI 9UO 8.44156
15 1QIN GIP 9.28962
16 5TDU PCR 10.7143
17 4MFL MFK 12.987
18 3WCA FPS 14.9351
19 4UBT 3G6 15.5844
APoc FAQ
Feedback