Receptor
PDB id Resolution Class Description Source Keywords
5N49 1.94 Å NON-ENZYME: OTHER BRPF2 IN COMPLEX WITH COMPOUND 7 HOMO SAPIENS BROMODOMAIN CHEMICAL PROBE TRANSCRIPTION
Ref.: BENZOISOQUINOLINEDIONES AS POTENT AND SELECTIVE INH OF BRPF2 AND TAF1/TAF1L BROMODOMAINS. J. MED. CHEM. V. 60 4002 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8LW B:701;
Valid;
none;
ic50 = 60 nM
371.389 C22 H17 N3 O3 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5N49 1.94 Å NON-ENZYME: OTHER BRPF2 IN COMPLEX WITH COMPOUND 7 HOMO SAPIENS BROMODOMAIN CHEMICAL PROBE TRANSCRIPTION
Ref.: BENZOISOQUINOLINEDIONES AS POTENT AND SELECTIVE INH OF BRPF2 AND TAF1/TAF1L BROMODOMAINS. J. MED. CHEM. V. 60 4002 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3RCW - MB3 C5 H9 N O CN1CCCC1=O
2 5N49 ic50 = 60 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
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 5N49 ic50 = 60 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5E3G - 5JQ C5 H4 N4 O2 S C12=C(NC(=....
2 5T4U ic50 = 4800 nM 12Q C10 H9 N O CN1c2ccccc....
3 5EWH Kd = 170 uM 5SG C9 H7 N O c1cc2cnccc....
4 5C85 Kd = 105 uM 4YO C8 H7 Br N2 O c1cc2c(cc1....
5 5E3D Kd = 95 uM 5JL C5 H4 N4 O S2 C12=C(NC(=....
6 5C87 - 4YS C9 H7 N O c1ccc2c(c1....
7 5EQ1 Kd = 21 uM BEA C9 H8 N3 S Cc1cccc2c1....
8 5G4S ic50 = 1 uM 8VI C24 H31 N5 O3 CCN(c1cc2c....
9 5EWC - 5SJ C12 H14 N2 O3 CCOC(=O)c1....
10 5EPR Kd = 91 uM 5QY C9 H10 N2 O C[C@H]1C(=....
11 5EVA - 5S9 C11 H9 F2 N3 O Cn1c(ccn1)....
12 5ETD - 5RN C10 H9 N O CC(=O)c1c[....
13 5DYA - 5GV C11 H12 N2 O3 CC[C@@H]1C....
14 5EV9 - 5SB C14 H12 N4 O CC(=O)Nc1c....
15 5MYG Kd = 31 nM LS8 C19 H17 N3 O4 S CC1=Cc2cc(....
16 5N49 ic50 = 60 nM 8LW C22 H17 N3 O3 Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 8LW; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8LW 1 1
2 7M8 0.533333 0.816667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5N49; Ligand: 8LW; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 5n49.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MZQ 1VU 0.01588 0.41064 None
2 4UY1 TJM 0.006361 0.42239 2.29008
3 5H2U 1N1 0.01985 0.40385 2.96296
4 2PHN GDP 0.032 0.40134 2.96296
5 5MY8 RXZ 0.01201 0.42511 3.7037
6 3A4X NAG NAG NAG NDG 0.02547 0.41072 4.44444
7 3R5J ACE ALA ASP VAL ALA ASA 0.01112 0.42037 4.46429
8 1PI5 SM2 0.04178 0.41369 5.92593
9 1HFE CYS 0.003954 0.40559 5.92593
10 3H0A D30 0.03668 0.40229 5.92593
11 1I1D COA 0.03037 0.40104 6.66667
12 3HVJ 705 0.02011 0.4276 13.3333
13 5WRJ A3P 0.03173 0.40153 14.0741
14 5W4W 9WG 0.03651 0.40605 14.8148
15 1CM8 ANP 0.01495 0.40815 17.7778
16 4P6X HCY 0.02037 0.40685 28.5714
17 5MG2 7M8 0.0000003486 0.62544 28.8889
18 5IGL BMF 0.000000272 0.58555 28.8889
19 4YC9 4C1 0.00000004006 0.68011 30.3704
20 5FDZ 5X0 0.00000003932 0.62533 36.1345
21 5TPX 7H7 0.000000005651 0.68426 38.2114
22 5I8G 69E 0.000008707 0.55721 39.2593
23 5LJ0 6XX 0.00000003882 0.71068 40
24 5I89 69B 0.00001123 0.55544 41.5254
25 3UVD MB3 0.00002285 0.46741 45.1852
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