Receptor
PDB id Resolution Class Description Source Keywords
6BQD 2.14 Å EC: 2.3.1.48 TAF1-BD2 BROMODOMAIN IN COMPLEX WITH (E)-3-(6-(BUT-2-EN-1-YL 7-DIHYDRO-1H-PYRROLO[2,3-C]PYRIDIN-4-YL)-N,N-DIMETHYLBENZAM HOMO SAPIENS TAF1-BD2 BROMODOMAIN GENE REGULATION
Ref.: WATER MOLECULES IN PROTEIN-LIGAND INTERFACES. EVALU SOFTWARE TOOLS AND SAR COMPARISON. J. COMPUT. AIDED MOL. DES. V. 33 307 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
69G A:1701;
B:1701;
Valid;
Valid;
none;
none;
ic50 = 0.41 uM
335.4 C20 H21 N3 O2 C/C=C...
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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: 69G; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 69G 1 1
2 67C 0.670732 0.913793
3 67B 0.623377 0.907407
4 G9Y 0.431373 0.753846
Similar Ligands (3D)
Ligand no: 1; Ligand: 69G; Similar ligands found: 2
No: Ligand Similarity coefficient
1 25V 0.8735
2 D71 0.8637
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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