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BDBM50151655

E3L046868
Internal ID: BDB046868
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB046868/BDB046868.sdf
Basic Properties
Compound ID
E3L046868
Internal ID
BDB046868
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
1 activity record(s) imported
InChIKey
CVSHHZDMYAPZPV-DFYJTYCZSA-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
BDBM50151655 (preferred) BDBM50151655 (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:BDBM50151655 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151655 Open - 10.1021/acs.jmedchem.5b01502 PMID: 26701186
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/BDB046868/BDB046868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046868/BDB046868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046868/BDB046868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046868/BDB046868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046868/BDB046868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50151655 IC50 11 nM High DOI: 10.1021/acs.jmedchem.5b01502
PMID: 26701186 		1