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Gsk4027

E3L049177
Internal ID: BDB049177
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92831
Structure
/e3_file/ligand_db/generated/BDB049177/BDB049177.sdf
Basic Properties
Compound ID
E3L049177
Internal ID
BDB049177
Molecular formula
C17H21BrN4O
Molecular weight
377.286000
Exact mass
376.089873
XLogP
2.4426
TPSA
50.1600
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 1.26000000 nM
7 activity record(s) imported
InChIKey
VZAFGXCWAWRULT-UONOGXRCSA-N
SMILES
CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1
Aliases
BDBM50234923 (preferred) Gsk4027 (source_name) BDBM50234923 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234923 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92831 KAT2B;PCAF
Histone acetyltransferase KAT2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234923 medium
; target=Histone acetyltransferase KAT2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234923 Open - 10.1021/acs.jmedchem.1c01294; 10.1021/acs.jmedchem.1c00721; 10.1021/acs.jmedchem.6b01566 PMID: 34515477; 34375106; 28002667
PubChem CID126961735 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049177/BDB049177.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049177/BDB049177.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049177/BDB049177.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049177/BDB049177.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049177/BDB049177.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234923 IC50 60 nM High DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234923 IC50 40 nM High DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234923 IC50 63 nM High DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234923 Ki 1.26 nM Very high DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Histone acetyltransferase KAT2B
Q92831
E3 ligase component 		BindingDB:BDBM50234923 Ki 1.3 nM Very high DOI: 10.1021/acs.jmedchem.6b01566
PMID: 28002667 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50234923 IC50 1500 nM Low DOI: 10.1021/acs.jmedchem.1c01294
PMID: 34515477 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50234923 Kd 1700 nM Low DOI: 10.1021/acs.jmedchem.1c00721
PMID: 34375106 		1