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BDBM50600295

E3L062355
Internal ID: BDB062355
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062355/BDB062355.sdf
Basic Properties
Compound ID
E3L062355
Internal ID
BDB062355
Molecular formula
C26H31N3O4
Molecular weight
449.551000
Exact mass
449.231456
XLogP
3.3374
TPSA
76.6800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 610.00000000 nM
2 activity record(s) imported
InChIKey
DVARPKLPZMHFHM-UHFFFAOYSA-N
SMILES
COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1
Aliases
BDBM50600295 (preferred) [6-(1H-indazol-4-ylmethyl)-1,4-oxazepan-4-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone (source_name) BDBM50600295 (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:BDBM50600295 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50600295 Open - 10.7270/Q27W6H8T PMID: 35413416
PubChem CID150100022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCOCC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062355/BDB062355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062355/BDB062355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062355/BDB062355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062355/BDB062355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062355/BDB062355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600295 IC50 2240 nM Low DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50600295 IC50 610 nM Moderate DOI: 10.7270/Q27W6H8T
PMID: 35413416 		1