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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 1443 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
2 6C7Q - EO1 C25 H23 N7 O2 Cc1c(c(on1....
3 2YEM ic50 = 15.5 nM WSH C25 H21 N5 O2 Cc1nnc2n1-....
4 5JWM ic50 = 3.09 nM 6ON C54 H66 Cl2 N10 O9 S2 Cc1c(sc-2c....
5 5UOO ic50 = 7.2 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
6 5O3A - 31P C23 H23 Cl N4 O3 CC[C@H]([C....
7 5XHK - LDR C13 H9 N O c1ccc2c(c1....
8 5O3D - 9J5 C23 H23 Cl N4 O3 CC[C@H]([C....
9 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
10 5O3G - 9J8 C25 H26 Cl N5 O2 CCNC(=O)[C....
11 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
12 5O3I - 9HN C27 H29 Cl N4 O3 Cc1nnc2n1-....
13 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
14 5O3B - 9HZ C24 H23 Cl N4 O3 Cc1nnc2n1-....
15 5O3E - 9HW C23 H24 Cl N5 O2 CCNC(=O)[C....
16 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
17 5O39 - 31O C22 H21 Cl N4 O3 Cc1nnc2n1-....
18 5O3H - 9HQ C23 H24 Cl N5 O2 CCNC(=O)[C....
19 5O3C - 9J2 C22 H21 Cl N4 O3 Cc1nnc2n1-....
20 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
21 5DW1 Kd = 185 nM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
22 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
23 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
24 5O3F - 9HT C24 H26 Cl N5 O2 CC[C@H]([C....
25 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
26 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
27 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
28 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
29 4Z93 Ki = 12.2 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
30 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
31 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
32 5A7C ic50 = 0.00000001 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5Y94 ic50 = 0.15 uM 8QC C16 H16 Br N3 O4 S Cc1c2cc(c(....
2 6DMJ - 53W C27 H32 N4 O3 Cc1c(c(on1....
3 4HXR ic50 = 4.1 uM 1A4 C13 H10 N2 O3 S3 c1cc(cc(c1....
4 6DML - 9BM C25 H26 N4 O4 Cc1c(c(on1....
5 5TI5 ic50 = 41 uM 7CN C16 H13 Br N2 O3 S c1cc(cc(c1....
6 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
7 5U6V Kd = 21 nM 7WY C22 H19 Cl N6 Cc1c-2n(nn....
8 5O3A - 31P C23 H23 Cl N4 O3 CC[C@H]([C....
9 2WP1 - LYS ALA PRO ARG ALY GLN LEU ALA THR LYS n/a n/a
10 4A9I - P9I C15 H13 N2 O C/C(=C/1C=....
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 with APoc: 68
This union binding pocket(no: 1) in the query (biounit: 4uyg.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 2AX9 BHM None
2 2P4Y C03 None
3 3G9E RO7 None
4 1ZEI CRS None
5 3V49 PK0 None
6 1M5B BN1 1.91083
7 3U2U UDP 1.91083
8 5X8Q 82R 1.91083
9 5FB3 NDP 2.54777
10 1CJW COT 3.82166
11 4R6W SAH 3.82166
12 1MI3 NAD 3.82166
13 1EBL COA 4.4586
14 3EI9 PL6 4.4586
15 1SR7 MOF 4.4586
16 1H0H 2MD 4.4586
17 5BNS 4VM 4.4586
18 4S3R 7SA 4.4586
19 4WGF HX2 4.4586
20 1KPG 16A 4.4586
21 4EPM AMP 5.09554
22 4WAS COO 5.09554
23 2CIG 1DG 5.09554
24 1G8K MGD 5.09554
25 2PS1 PRP 5.09554
26 2QTR NXX 5.09554
27 4EN4 ATP 5.12821
28 4EN4 GT1 5.12821
29 3MEH THP 5.59441
30 1KUV CA5 5.73248
31 4M82 NGB 5.73248
32 1N1G BCP 5.73248
33 1LH0 PRP 6.36943
34 1WOR RED 6.36943
35 1DB1 VDX 6.36943
36 2YNM PMR 7.64331
37 5EUD 5S6 7.64331
38 1J39 UPG 8.28025
39 4FC7 NAP 9.55414
40 4FC7 COA 9.55414
41 5KHD C2E 9.89011
42 6BMM OLB 10.1911
43 4Q6R 30J 10.828
44 2Q3R FMN 11.465
45 5YAP 8S0 12.7389
46 5YAP NAI 12.7389
47 2IYA ZIO 12.7389
48 3KC1 2T6 12.7389
49 6A3J SOE 13.3758
50 4TWP AXI 13.3758
51 2CJF RP4 13.3758
52 6A3J NAI 13.3758
53 5FLJ QUE 14.0127
54 4MFL MFK 19.1083
55 4MFZ MFK 19.7452
56 5JM8 ATP 20.3822
57 5LJ0 6XX 26.9231
58 3UVD MB3 28.2258
59 4YC9 4C1 29.9363
60 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
61 5IGL BMF 40
62 6DF7 G9V 40.7643
63 6AY3 C3J 43.4783
64 5I8G 69E 43.949
65 5MG2 7M8 45.2555
66 5FDZ 5X0 45.3782
67 5W0E 9U4 47.2973
68 5ML0 P2L 49.0909
69 5MLJ 9ST 50
Pocket No.: 2; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 17
This union binding pocket(no: 2) in the query (biounit: 4uyg.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3FUR Z12 None
2 6D6L FY4 None
3 4G2R H1L 3.18471
4 3EWC MCF 3.82166
5 2R2N KYN 4.4586
6 2R2N PMP 4.4586
7 6H3O FAD 4.4586
8 3KFC 61X 5.73248
9 1YP0 PEF 5.73248
10 3KMW ATP 7.75194
11 5CFT 51G 8.9172
12 3GZ9 D32 9.55414
13 3LDW ZOL 10.1911
14 1UP7 NAD 11.465
15 1GJW GLC 12.1019
16 5DUF G7A 13.3758
17 3FAL LO2 17.8344
Pocket No.: 3; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 7
This union binding pocket(no: 3) in the query (biounit: 4uyg.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1EGD FAD None
2 1N7G GDR 3.82166
3 1OMO NAD 6.36943
4 5A1S FLC 7.00637
5 2Q0D ATP 13.3758
6 3SFI 3SF 14.6497
7 4IE6 UN9 27.3885
Pocket No.: 4; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 4uyg.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1MXH NAP 4.4586
2 1MGP PLM 5.09554
3 5W19 9TD 5.73248
4 4MDH NAD 7.64331
5 4C3Y FAD 13.3758
Pocket No.: 5; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 13
This union binding pocket(no: 5) in the query (biounit: 4uyg.bio5) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3IPQ 965 3.82166
2 4YHQ G10 5.05051
3 4S28 SAH 5.09554
4 4S28 AIR 5.09554
5 3AMN CBI 5.09554
6 3AMN CBK 5.09554
7 4EN4 GT0 5.12821
8 1XTT U5P 5.73248
9 2Z6J FMN 8.28025
10 5A4W QCT 8.9172
11 3K00 MTT 14.0127
12 5N87 N66 19.1083
13 2D3N GLC GLC GLC GLC 33.758
Pocket No.: 6; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 7
This union binding pocket(no: 6) in the query (biounit: 4uyg.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 4IAE 1DX 3.18471
2 3H0A D30 3.18471
3 5FBN 5WF 4.4586
4 2RDT 2RD 4.4586
5 4ZM4 P3B 8.28025
6 4DK7 0KS 10.1911
7 4II2 ATP 12.0482
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