Receptor
PDB id Resolution Class Description Source Keywords
5MG2 1.75 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN TAF1 IN WITH BAY-299 CHEMICAL PROBE HOMO SAPIENS TRANSCRIPTION STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSSGC
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
EDO A:1702;
A:1703;
A:1701;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
7M8 A:1704;
Valid;
Atoms found MORE than expected: % Diff = 2;
Kd = 17 nM
429.468 C25 H23 N3 O4 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MG2 1.75 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF THE SECOND BROMODOMAIN OF HUMAN TAF1 IN WITH BAY-299 CHEMICAL PROBE HOMO SAPIENS TRANSCRIPTION STRUCTURAL GENOMICS STRUCTURAL GENOMICS CONSSGC
Ref.: BENZOISOQUINOLINEDIONES AS POTENT AND SELECTIVE INH OF BRPF2 AND TAF1/TAF1L BROMODOMAINS. J. MED. CHEM. V. 60 4002 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
2 5I29 ic50 = 0.059 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
3 5I1Q ic50 = 0.046 uM 67C C20 H21 N3 O2 CN(C)C(=O)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5IGL Kd = 42.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
2 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
3 5I29 ic50 = 0.059 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
4 5I1Q ic50 = 0.046 uM 67C C20 H21 N3 O2 CN(C)C(=O)....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5IGL Kd = 42.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
2 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
3 5I29 ic50 = 0.059 uM 67B C17 H17 N3 O2 CN1C=C(c2c....
4 5I1Q ic50 = 0.046 uM 67C C20 H21 N3 O2 CN(C)C(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 7M8; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 7M8 1 1
2 8LW 0.533333 0.816667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MG2; Ligand: 7M8; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 5mg2.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VBA P4T 0.006995 0.4325 5.10949
2 4IJP 1EH 0.01829 0.40494 5.10949
3 5GZ9 ANP 0.02282 0.40334 5.10949
4 4N70 2HX 0.04408 0.41182 5.83942
5 3CH6 NAP 0.04108 0.42297 7.29927
6 3CH6 311 0.04108 0.42297 7.29927
7 1XSE NDP 0.03736 0.41165 10.219
8 1HFE CYS 0.005595 0.4285 11.6788
9 4CS9 AMP 0.02094 0.41174 16.0584
10 3TW1 AHN 0.01265 0.40469 18.2482
11 3UVD MB3 0.00007878 0.43783 25.8065
12 5N49 8LW 0.0000003486 0.62544 28.8889
13 5FH7 5XL 0.00001819 0.53682 31.4516
14 4BJX 73B 0.0000259 0.5341 32.1168
15 5VOM 9GY 0.00001882 0.52363 32.1168
16 5WUU 7UU 0.0001831 0.49598 32.1168
17 5TPX 7H7 0.0000007322 0.61521 33.3333
18 5I8G 69E 0.00003115 0.52217 33.5766
19 5G4R LF1 0.0000002447 0.63411 33.8983
20 3MB3 MB3 0.000002641 0.4228 34.0741
21 2YDW WSH 0.00006684 0.48444 34.3066
22 4UYF 73B 0.0001955 0.45489 34.3066
23 5N17 8FK 0.00001818 0.5451 35.0365
24 5N18 8HZ 0.00001325 0.55445 35.7798
25 3AQA BYH 0.0001293 0.46016 35.9375
26 5LJ0 6XX 0.0000000004263 0.79803 40
27 5MGJ 7MX 0.00000008514 0.66124 40
28 4XUB 43D 0.00000004354 0.63731 40.1709
29 5I89 69B 0.00002857 0.52743 40.678
30 5JWM 6ON 0.0002593 0.47847 40.7692
31 4FLP JQ1 0.002025 0.44356 41.1765
32 5FDZ 5X0 0.0000001004 0.62143 42.8571
33 4UYG 73B 0.0003405 0.48291 45.2555
34 5DW1 5GD 0.0007502 0.46494 46.9027
35 5F1H 5U6 0.000001267 0.58821 47.9675
36 5UEX 89D 0.000001459 0.54039 48.6239
37 5A7C 5D4 0.00003285 0.55269 48.6726
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