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BDBM50622581

E3L063634
Internal ID: BDB063634
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB063634/BDB063634.sdf
Basic Properties
Compound ID
E3L063634
Internal ID
BDB063634
Molecular formula
C47H45N9O7
Molecular weight
847.933000
Exact mass
847.344195
XLogP
4.5343
TPSA
189.0300
HBA / HBD
11 / 2
Rotatable bonds
7
Heavy atoms / rings
63 / 11
Activity summary
EC50 unknown 0.30000000 nM
2 activity record(s) imported
InChIKey
ANFFPFFAJDSUIN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)nc5)ncc34)nn2C2CCOCC2)C1
Aliases
BDBM50622581 (preferred) BDBM50622581 (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:BDBM50622581 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50622581 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50622581 Open - 10.1021/acs.jmedchem.3c00492 PMID: 37276143
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)N6CC7(CC(Nc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)nc5)ncc34)nn2C2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063634/BDB063634.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063634/BDB063634.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063634/BDB063634.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063634/BDB063634.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063634/BDB063634.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50622581 EC50 0.3 nM Very high DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50622581 EC50 1.1 nM Very high DOI: 10.1021/acs.jmedchem.3c00492
PMID: 37276143 		1