Receptor
PDB id Resolution Class Description Source Keywords
5I29 1.21 Å EC: 2.3.1.48 TAF1(2) BOUND TO A PYRROLOPYRIDONE COMPOUND HOMO SAPIENS TAF1(2) SECOND BROMODOMAIN OF TAF1 INHIBITOR-BOUND PROTEIBINDING-INHIBITOR COMPLEX
Ref.: DIVING INTO THE WATER: INDUCIBLE BINDING CONFORMATI BRD4, TAF1(2), BRD9, AND CECR2 BROMODOMAINS. J.MED.CHEM. V. 59 5391 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1702;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
67B A:1701;
 Valid;
 none;
 Kd = 15 nM
295.336 C17 H17 N3 O2 CN1C=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MG2 1.75 Å EC: 2.3.1.48 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 (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 64 families.
1 6BQD ic50 = 0.41 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
2 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
3 5I29 Kd = 15 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
4 5I1Q Kd = 12 nM 67C C20 H21 N3 O2 CN(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 6DF7 ic50 = 0.01 uM G9V C24 H25 N5 O3 Cn1cnc2c1c....
2 6DF4 ic50 = 0.023 uM G9Y C22 H23 N3 O3 C=CCCN1C=C....
3 5IGL Kd = 42.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
4 6BQD ic50 = 0.41 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
5 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
6 5I29 Kd = 15 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
7 5I1Q Kd = 12 nM 67C C20 H21 N3 O2 CN(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 6DF7 ic50 = 0.01 uM G9V C24 H25 N5 O3 Cn1cnc2c1c....
2 6DF4 ic50 = 0.023 uM G9Y C22 H23 N3 O3 C=CCCN1C=C....
3 5IGL Kd = 42.7 nM BMF C17 H20 N6 O4 S CCOC(=O)Nc....
4 6BQD ic50 = 0.41 uM 69G C20 H21 N3 O2 C/C=C/CN1C....
5 5MG2 Kd = 17 nM 7M8 C25 H23 N3 O4 Cc1cc2c(cc....
6 5I29 Kd = 15 nM 67B C17 H17 N3 O2 CN1C=C(c2c....
7 5I1Q Kd = 12 nM 67C C20 H21 N3 O2 CN(C)C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 67B; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 67B 1 1
2 69G 0.623377 0.907407
3 67C 0.615385 0.859649
Similar Ligands (3D)
Ligand no: 1; Ligand: 67B; Similar ligands found: 77
No: Ligand Similarity coefficient
1 25V 0.9362
2 581 0.9340
3 FLF 0.9163
4 HGH 0.9067
5 QNI 0.9040
6 H6D 0.8995
7 NFL 0.8958
8 FO2 0.8941
9 TCW 0.8900
10 8WW 0.8858
11 LM7 0.8832
12 KOT 0.8805
13 BNY 0.8803
14 BFS 0.8801
15 QMG 0.8797
16 69W 0.8796
17 QLH 0.8790
18 4BE 0.8785
19 ZW2 0.8779
20 15I 0.8776
21 FX5 0.8775
22 2BE 0.8766
23 CMZ 0.8765
24 U98 0.8753
25 E44 0.8752
26 ZY5 0.8745
27 0KG 0.8734
28 Q2R 0.8730
29 M0Y 0.8719
30 MT6 0.8718
31 OQR 0.8717
32 SIJ 0.8715
33 AV4 0.8709
34 0KC 0.8706
35 TMP 0.8699
36 SNP 0.8684
37 FUL PK6 0.8684
38 2GE 0.8681
39 3BE 0.8670
40 GLA BEZ 0.8666
41 T7O 0.8664
42 MBP 0.8662
43 VM7 0.8661
44 6PB 0.8660
45 ZJB 0.8659
46 8GP 0.8656
47 ARJ 0.8656
48 IQP 0.8654
49 EXP 0.8654
50 M0S 0.8654
51 6F3 0.8645
52 43H 0.8636
53 ZYW 0.8636
54 E2N 0.8634
55 ELH 0.8634
56 NOC 0.8630
57 IXG 0.8626
58 ON1 0.8624
59 7GP 0.8623
60 E3Y 0.8622
61 GAL PHB 0.8612
62 S2X 0.8601
63 XEV 0.8595
64 G9Y 0.8591
65 145 0.8588
66 5XK 0.8584
67 G30 0.8576
68 53X 0.8574
69 6EN 0.8568
70 F9B 0.8565
71 T21 0.8561
72 KCH 0.8553
73 0HV 0.8532
74 YI5 0.8529
75 CAU 0.8524
76 5PK 0.8524
77 LKS 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5MG2; Ligand: 7M8; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5mg2.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 7K6S VYM 39.8374
2 6HDN FZB 40
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