Receptor
PDB id Resolution Class Description Source Keywords
6DF7 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TAF1-BD2 IN COMPLEX WITH CPD27 (6-(BUT-3-EN-1-YL)-4-(1-METHY (MORPHOLINE-4-CARBONYL)-1H-BENZO[D]IMIDAZOL-4-YL)-1,6-DIHYDP YRROLO[2,3-C]PYRIDIN-7-ONE) ORYCTOLAGUS CUNICULUS TAF1-BD2 BROMODOMAIN SMALL MOLECULE INHIBITOR SBDD TRANSINHIBITOR COMPLEX
Ref.: GNE-371, A POTENT AND SELECTIVE CHEMICAL PROBE FOR SECOND BROMODOMAINS OF HUMAN TRANSCRIPTION-INITIATI TFIID SUBUNIT 1 AND TRANSCRIPTION-INITIATION-FACTOR SUBUNIT 1-LIKE. J. MED. CHEM. V. 61 9301 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G9V A:4001;
B:4000;
Valid;
Valid;
none;
none;
ic50 = 0.01 uM
431.487 C24 H25 N5 O3 Cn1cn...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DF7 2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE TAF1-BD2 IN COMPLEX WITH CPD27 (6-(BUT-3-EN-1-YL)-4-(1-METHY (MORPHOLINE-4-CARBONYL)-1H-BENZO[D]IMIDAZOL-4-YL)-1,6-DIHYDP YRROLO[2,3-C]PYRIDIN-7-ONE) ORYCTOLAGUS CUNICULUS TAF1-BD2 BROMODOMAIN SMALL MOLECULE INHIBITOR SBDD TRANSINHIBITOR COMPLEX
Ref.: GNE-371, A POTENT AND SELECTIVE CHEMICAL PROBE FOR SECOND BROMODOMAINS OF HUMAN TRANSCRIPTION-INITIATI TFIID SUBUNIT 1 AND TRANSCRIPTION-INITIATION-FACTOR SUBUNIT 1-LIKE. J. MED. CHEM. V. 61 9301 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 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....
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: G9V; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 G9V 1 1
2 G9Y 0.551402 0.9375
3 67C 0.414414 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: G9V; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DF7; Ligand: G9V; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 6df7.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6HDN FZB 30.7692
Pocket No.: 2; Query (leader) PDB : 6DF7; Ligand: G9V; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 6df7.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 6HDN FZB 30.7692
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