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BDBM534722

E3L023415
Internal ID: BDB023415
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB023415/BDB023415.sdf
Basic Properties
Compound ID
E3L023415
Internal ID
BDB023415
Molecular formula
C24H21N5OS
Molecular weight
427.533000
Exact mass
427.146681
XLogP
5.0513
TPSA
92.9300
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
VPIULKZBVRWMNM-CMDGGOBGSA-N
SMILES
Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2nc(-c3ccncc3)cs2)c1
Aliases
BDBM534722 (preferred) (E)-N-(2-aminophenyl)-3-[3-[[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]methyl]phenyl]prop-2-enamide (source_name) BDBM534722 (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:BDBM534722 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM534722 Open - 10.7270/Q232003K
PubChem CID139378002 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccccc1NC(=O)/C=C/c1cccc(CNc2nc(-c3ccncc3)cs2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB023415/BDB023415.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB023415/BDB023415.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB023415/BDB023415.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB023415/BDB023415.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB023415/BDB023415.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM534722 IC50 3600 nM Low DOI: 10.7270/Q232003K 1