Receptor
PDB id Resolution Class Description Source Keywords
4UYG 2.5 Å NON-ENZYME: OTHER C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET B
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 F:1456;
A:1456;
C:1456;
D:1456;
E:1456;
B:1456;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 4.4 nM
434.915 C25 H23 Cl N2 O3 C[C@H...
SO4 A:1457;
A:1458;
C:1457;
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
4UYG 2.5 Å NON-ENZYME: OTHER C-TERMINAL BROMODOMAIN OF HUMAN BRD2 WITH I-BET726 (GSK13247 HOMO SAPIENS TRANSCRIPTION INHIBITOR HISTONE EPIGENETIC READER BET B
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 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
2 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
3 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
4 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
5 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
6 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
7 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
8 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
9 5XHK - LDR C13 H9 N O c1ccc2c(c1....
10 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
11 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
12 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
13 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
14 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
15 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
16 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
17 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
18 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
19 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
20 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
21 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
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 4UYG 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 : 4UYG; Ligand: 73B; Similar sites found: 44
This union binding pocket(no: 1) in the query (biounit: 4uyg.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2AX9 BHM 0.01608 0.43634 None
2 2P4Y C03 0.03947 0.42184 None
3 3G9E RO7 0.03681 0.40834 None
4 3V49 PK0 0.03435 0.40226 None
5 5X8Q 82R 0.03356 0.40048 1.91083
6 1CJW COT 0.02546 0.41314 3.82166
7 4R6W SAH 0.03755 0.40916 3.82166
8 1SR7 MOF 0.02482 0.41715 4.4586
9 1EBL COA 0.01591 0.41318 4.4586
10 1H0H 2MD 0.02905 0.41276 4.4586
11 5BNS 4VM 0.03049 0.40573 4.4586
12 4S3R 7SA 0.04921 0.40301 4.4586
13 4WAS COO 0.03317 0.41577 5.09554
14 2CIG 1DG 0.04105 0.41545 5.09554
15 2PS1 PRP 0.02095 0.40786 5.09554
16 2QTR NXX 0.04392 0.40584 5.09554
17 3MEH THP 0.01691 0.40288 5.59441
18 1KUV CA5 0.02592 0.41575 5.73248
19 4M82 NGB 0.01543 0.41482 5.73248
20 1LH0 PRP 0.02488 0.41871 6.36943
21 1WOR RED 0.02613 0.41327 6.36943
22 1DB1 VDX 0.03509 0.41035 6.36943
23 2YNM PMR 0.02437 0.40968 7.64331
24 5EUD 5S6 0.01984 0.40376 7.64331
25 1J39 UPG 0.04599 0.40072 8.28025
26 4FC7 COA 0.03419 0.42116 9.55414
27 4FC7 NAP 0.03419 0.42116 9.55414
28 5KHD C2E 0.01637 0.40875 9.89011
29 4Q6R 30J 0.0158 0.40863 10.828
30 2Q3R FMN 0.02103 0.40835 11.465
31 2JJK R15 0.01071 0.45112 12.7389
32 2IYA ZIO 0.03925 0.40298 12.7389
33 3KC1 2T6 0.02825 0.4005 12.7389
34 4MFL MFK 0.01892 0.43018 19.1083
35 4MFZ MFK 0.03996 0.40295 19.7452
36 5JM8 ATP 0.02157 0.40913 20.3822
37 5LJ0 6XX 0.000004141 0.60959 26.9231
38 3UVD MB3 0.0005533 0.42471 28.2258
39 4YC9 4C1 0.0000002075 0.65218 29.9363
40 5IGL BMF 0.004205 0.41172 40
41 5I89 69B 0.00000005838 0.6742 42.3729
42 5I8G 69E 0.00000003972 0.67845 43.949
43 5MG2 7M8 0.0003405 0.48291 45.2555
44 5FDZ 5X0 0.000001463 0.60582 45.3782
Pocket No.: 2; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found: 10
This union binding pocket(no: 2) in the query (biounit: 4uyg.bio6) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FUR Z12 0.02301 0.43067 None
2 4G2R H1L 0.01117 0.41655 3.18471
3 3EWC MCF 0.02703 0.40663 3.82166
4 3KFC 61X 0.02611 0.41619 5.73248
5 1YP0 PEF 0.02491 0.40555 5.73248
6 4P6X HCY 0.03411 0.4099 7.64331
7 3KMW ATP 0.0171 0.40521 7.75194
8 5CFT 51G 0.02047 0.40998 8.9172
9 3LDW ZOL 0.01769 0.42415 10.1911
10 3FAL LO2 0.02274 0.41711 17.8344
Pocket No.: 3; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found: 4
This union binding pocket(no: 3) in the query (biounit: 4uyg.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OMO NAD 0.02367 0.40967 6.36943
2 1UP7 NAD 0.02818 0.40567 11.465
3 2Q0D ATP 0.04442 0.40145 13.3758
4 4IE6 UN9 0.03836 0.4025 27.3885
Pocket No.: 4; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 4uyg.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MGP PLM 0.03684 0.40088 5.09554
Pocket No.: 5; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found: 12
This union binding pocket(no: 5) in the query (biounit: 4uyg.bio5) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3IPQ 965 0.04143 0.40389 3.82166
2 4YHQ G10 0.04468 0.40388 5.05051
3 3AMN CBK 0.0395 0.4002 5.09554
4 3AMN CBI 0.0395 0.4002 5.09554
5 4EN4 GT0 0.03385 0.41528 5.12821
6 4EN4 GT1 0.03385 0.41528 5.12821
7 4EN4 ATP 0.03385 0.41528 5.12821
8 2Z6J FMN 0.03832 0.40327 8.28025
9 1GJW GLC 0.003023 0.40847 12.1019
10 3K00 MTT 0.0211 0.41661 14.0127
11 5N87 N66 0.04089 0.40717 19.1083
12 2D3N GLC GLC GLC GLC 0.04613 0.40988 33.758
Pocket No.: 6; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found: 8
This union binding pocket(no: 6) in the query (biounit: 4uyg.bio3) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4IAE 1DX 0.02806 0.41665 3.18471
2 3H0A D30 0.04002 0.40027 3.18471
3 5FBN 5WF 0.04489 0.40447 4.4586
4 2RDT 2RD 0.04503 0.40224 4.4586
5 5EW9 5VC 0.04247 0.44039 6.36943
6 4ZOM 4Q3 0.04102 0.41057 7.00637
7 4ZM4 P3B 0.02231 0.40481 8.28025
8 4II2 ATP 0.02692 0.40222 12.0482
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