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 1256 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 1068 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 922 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: 25
This union binding pocket(no: 1) in the query (biounit: 4uyf.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FUR Z12 0.04417 0.41588 3.24675
2 3ZS7 ATP 0.03036 0.40253 3.24675
3 5UAV NDP 0.03406 0.40949 3.8961
4 4A2A ATP 0.02502 0.40574 3.8961
5 4OAR 2S0 0.02194 0.40446 3.8961
6 1HG4 LPP 0.03705 0.40126 3.8961
7 4W93 3L9 0.01792 0.42761 4.54545
8 1OC2 NAD 0.03833 0.42433 4.54545
9 4G2R H1L 0.00297 0.44905 6.49351
10 4K26 NDP 0.0447 0.40474 6.49351
11 3H0A D30 0.00682 0.43752 7.79221
12 1FM9 570 0.01071 0.43296 7.79221
13 1ZOA 140 0.0303 0.41421 9.74026
14 1WVG CXY 0.02065 0.4125 10.3896
15 2C29 NAP 0.02346 0.41431 11.039
16 3QCJ NX4 0.03344 0.4036 12.987
17 4R6W SAH 0.03964 0.4086 18.8312
18 5IGL BMF 0.0007103 0.45424 30.5195
19 5LJ0 6XX 0.00002013 0.57022 32.3077
20 5MG2 7M8 0.0001955 0.45489 34.3066
21 4YC9 4C1 0.00000168 0.6066 35.0649
22 3UVD MB3 0.00003915 0.47874 38.7097
23 5TPX 7H7 0.000000264 0.60536 39.8374
24 5I8G 69E 0.0000001212 0.58215 44.8052
25 5I89 69B 0.00000001629 0.70634 46.6102
Pocket No.: 2; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 4uyf.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AX9 BHM 0.02252 0.42681 1.94805
2 3G9E RO7 0.004793 0.45695 3.24675
3 1DNP FAD 0.01853 0.41937 3.24675
4 5GVL PLG 0.01982 0.42987 3.8961
5 5GVL GI8 0.01982 0.42987 3.8961
6 1SR7 MOF 0.04807 0.4007 3.8961
7 3MAX LLX 0.03055 0.40383 6.49351
8 3MDV CL6 0.02705 0.41536 9.09091
9 1AJS PLA 0.02079 0.41116 12.3377
10 4C3Y FAD 0.03049 0.42044 13.6364
11 1M13 HYF 0.02856 0.41296 14.9351
12 1NP7 FAD 0.02228 0.41511 20.7792
Pocket No.: 3; Query (leader) PDB : 4UYF; Ligand: 73B; Similar sites found: 8
This union binding pocket(no: 3) in the query (biounit: 4uyf.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1YDK GTX 0.005986 0.45244 None
2 1TCO FK5 0.03927 0.40127 4.54545
3 1UP7 NAD 0.01546 0.41779 5.84416
4 4P6X HCY 0.02208 0.40255 5.84416
5 1VPV PLM 0.01914 0.41535 7.14286
6 1QM5 GLC GLC GLC PO4 SGC GLC 0.04427 0.40408 7.14286
7 4MFL MFK 0.03802 0.41168 12.987
8 3WCA FPS 0.02851 0.4079 14.9351
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