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BDBM534784

E3L023428
Internal ID: BDB023428
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023428/BDB023428.sdf
Basic Properties
Compound ID
E3L023428
Internal ID
BDB023428
Molecular formula
C23H26N6O4S
Molecular weight
482.566000
Exact mass
482.173624
XLogP
3.6495
TPSA
148.3300
HBA / HBD
8 / 4
Rotatable bonds
10
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 270.00000000 nM
1 activity record(s) imported
InChIKey
SVHJKKHZKNRAPY-UHFFFAOYSA-N
SMILES
COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1nc(-c2ccncc2)cs1
Aliases
BDBM534784 (preferred) methyl N-[7-(2-aminoanilino)-1,7-dioxo-1-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate (source_name) BDBM534784 (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:BDBM534784 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534784 Open - 10.7270/Q232003K
PubChem CID139378122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)NC(CCCCC(=O)Nc1ccccc1N)C(=O)Nc1nc(-c2ccncc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023428/BDB023428.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023428/BDB023428.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023428/BDB023428.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023428/BDB023428.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023428/BDB023428.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534784 IC50 270 nM Moderate DOI: 10.7270/Q232003K 1