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 1610 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
70% Homology Family (37)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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 Ki = 1.4 nM 8FV C26 H21 N5 O2 Cc1c(c(on1....
6 5DFD - 59E C23 H21 N5 O3 Cc1nnc2n1-....
7 5XHK - LDR C13 H9 N O c1ccc2c(c1....
8 5O3D - 9J5 C23 H23 Cl N4 O3 CC[C@H]([C....
9 6YTM Kd = 65 nM PMW C22 H25 Cl N4 O2 S CC[C@H]([C....
10 6VIY Ki = 1.1 nM QYY C27 H29 N3 O5 S CCNC(=O)c1....
11 5IG6 Kd = 213.7 uM 6B3 C27 H18 N2 O4 c1ccc2c(c1....
12 5O3G - 9J8 C25 H26 Cl N5 O2 CCNC(=O)[C....
13 4J1P Kd = 0.206 uM 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
14 5O3I - 9HN C27 H29 Cl N4 O3 Cc1nnc2n1-....
15 5UEW - 87D C20 H20 N2 O5 S CN1C=C(C(=....
16 5O3B - 9HZ C24 H23 Cl N4 O3 Cc1nnc2n1-....
17 5O3E - 9HW C23 H24 Cl N5 O2 CCNC(=O)[C....
18 3ONI - JQ1 C23 H26 Cl N4 O2 S Cc1c(sc-2c....
19 6K04 Ki = 3.1 nM CQF C22 H21 Cl N6 Cc1nnc2n1-....
20 5O39 - 31O C22 H21 Cl N4 O3 Cc1nnc2n1-....
21 5O3H - 9HQ C23 H24 Cl N5 O2 CCNC(=O)[C....
22 5O3C - 9J2 C22 H21 Cl N4 O3 Cc1nnc2n1-....
23 4MR6 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
24 6MOA Kd = 2.5 nM JW4 C25 H22 N4 O Cc1ccc2c(c....
25 5DW1 ic50 = 0.08 uM 5GD C24 H29 N3 O4 Cc1cc(cc(c....
26 5DFC - EAM C22 H22 Cl N5 O2 CCNC(=O)C[....
27 4MR5 - 1K0 C20 H22 N2 O5 Cc1cc(cc(c....
28 5O3F - 9HT C24 H26 Cl N5 O2 CC[C@H]([C....
29 4KV4 - THR PHE ALY SER ILE MET LYS n/a n/a
30 5UEZ Ki = 970 nM 89G C18 H16 N2 O3 CN1C(=O)C=....
31 6VIX Ki = 1.3 nM QYV C24 H21 F2 N3 O5 S CCNC(=O)c1....
32 5UF0 Ki = 160 uM 89J C12 H13 N3 O CNC1=CC(=O....
33 5UEU - 0S6 C20 H19 Cl N4 O2 S Cc1c(sc-2c....
34 4Z93 Kd = 44.6 nM 4LD C24 H23 N5 O2 Cc1c(c(n[n....
35 5UEY Ki = 5.1 nM 88M C22 H24 F2 N2 O5 S CCOC1=CC(=....
36 5UEX Ki = 1.5 nM 89D C24 H26 F2 N2 O5 S CCS(Nc1ccc....
37 5A7C ic50 = 0.00018 M 5D4 C10 H20 N2 O2 CC(=O)NCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4UYG Kd = 4.4 nM 73B C25 H23 Cl N2 O3 C[C@H]1C[C....
Polypharmacology
Similar Ligands (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: 73B; Similar ligands found: 4
No: Ligand Similarity coefficient
1 7WY 0.9263
2 559 0.8994
3 CQF 0.8983
4 558 0.8900
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: 1
This union binding pocket(no: 1) in the query (biounit: 4uyg.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
Pocket No.: 2; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4uyg.bio6) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
2 6AY3 C3J 43.4783
3 5I8G 69E 43.949
Pocket No.: 3; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 3
This union binding pocket(no: 3) in the query (biounit: 4uyg.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
2 6AY3 C3J 43.4783
3 5I8G 69E 43.949
Pocket No.: 4; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 2
This union binding pocket(no: 4) in the query (biounit: 4uyg.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
2 6AY3 C3J 43.4783
Pocket No.: 5; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 2
This union binding pocket(no: 5) in the query (biounit: 4uyg.bio5) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
2 6AY3 C3J 43.4783
Pocket No.: 6; Query (leader) PDB : 4UYG; Ligand: 73B; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 4uyg.bio3) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 6GYT GLY LEU GLY ALY GLY GLY ALA ALY ALA 31.2102
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