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BDBM50528248

E3L059440
Internal ID: BDB059440
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB059440/BDB059440.sdf
Basic Properties
Compound ID
E3L059440
Internal ID
BDB059440
Molecular formula
C29H37N7O15
Molecular weight
723.649000
Exact mass
723.234763
XLogP
-3.4107
TPSA
377.1900
HBA / HBD
12 / 13
Rotatable bonds
20
Heavy atoms / rings
51 / 2
Activity summary
IC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
CVSHHZDMYAPZPV-MNSPFLJWSA-N
SMILES
N=C(N)NCCC[C@@H]1NC(=O)/C(=C\c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O
Aliases
BDBM50528248 (preferred) BDBM50528248 (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:BDBM50528248 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50528248 Open - 10.1016/j.ejmech.2019.05.078 PMID: 31195169
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(N)NCCC[C@@H]1NC(=O)/C(=C\c2ccc(O)c(OCC[C@H](NC(=O)C[C@](O)(CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O)c2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059440/BDB059440.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059440/BDB059440.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059440/BDB059440.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059440/BDB059440.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059440/BDB059440.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50528248 IC50 11 nM High DOI: 10.1016/j.ejmech.2019.05.078
PMID: 31195169 		2 source records