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BDBM50651720

E3L065362
Internal ID: BDB065362
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065362/BDB065362.sdf
Basic Properties
Compound ID
E3L065362
Internal ID
BDB065362
Molecular formula
C21H27N7O3
Molecular weight
425.493000
Exact mass
425.217538
XLogP
2.0409
TPSA
130.8100
HBA / HBD
8 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
NTSATYGVSOIHFH-UHFFFAOYSA-N
SMILES
CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1
Aliases
BDBM50651720 (preferred) Ethyl 7-[4-[4-[(4-amino-2-oxo-1,3,5-triazin-1-yl)methyl]phenyl]triazol-1-yl]heptanoate (source_name) BDBM50651720 (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:BDBM50651720 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651720 Open - 10.7270/Q2GB28RB PMID: 38604299
PubChem CID177372054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3cnc(N)nc3=O)cc2)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065362/BDB065362.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065362/BDB065362.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065362/BDB065362.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065362/BDB065362.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065362/BDB065362.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651720 IC50 650 nM Moderate DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1