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BDBM50528254

E3L059446
Internal ID: BDB059446
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059446/BDB059446.sdf
Basic Properties
Compound ID
E3L059446
Internal ID
BDB059446
Molecular formula
C21H26N2O3
Molecular weight
354.450000
Exact mass
354.194343
XLogP
3.4918
TPSA
60.4500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
26 / 2
Activity summary
IC50 unknown 57500.00000000 nM
2 activity record(s) imported
InChIKey
BQGPBEIPKDAHOF-UHFFFAOYSA-N
SMILES
C#CCNCCCCCOc1ccc2nc(C)c(C(=O)OCC)cc2c1
Aliases
BDBM50528254 (preferred) Ethyl 2-methyl-6-[5-(prop-2-ynylamino)pentoxy]quinoline-3-carboxylate (source_name) BDBM50528254 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q09472 EP300;P300
Histone acetyltransferase p300		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50528254 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528254 Open - 10.1016/j.ejmech.2019.05.078; 10.1016/j.ejmech.2020.112861 PMID: 31195169; 33045661
PubChem CID76853637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCNCCCCCOc1ccc2nc(C)c(C(=O)OCC)cc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059446/BDB059446.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059446/BDB059446.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059446/BDB059446.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059446/BDB059446.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059446/BDB059446.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528254 IC50 57500 nM Low DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528254 IC50 57500 nM Low DOI: 10.1016/j.ejmech.2020.112861
PMID: 33045661 		1