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BDBM667874

E3L033624
Internal ID: BDB033624
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033624/BDB033624.sdf
Basic Properties
Compound ID
E3L033624
Internal ID
BDB033624
Molecular formula
C24H29N7O
Molecular weight
431.544000
Exact mass
431.243359
XLogP
3.5688
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 160.00000000 nM
1 activity record(s) imported
InChIKey
LYVJDLHFTGYNAV-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1
Aliases
BDBM667874 (preferred) 2-[6-(diethylamino)pyridin-3-yl]-1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-N-methyl-1H-1,3-benzodiazole-5-carboxamide (source_name) BDBM667874 (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:BDBM667874 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667874 Open - 10.7270/Q222302Z
PubChem CID138466007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033624/BDB033624.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033624/BDB033624.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033624/BDB033624.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033624/BDB033624.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033624/BDB033624.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667874 IC50 160 nM Moderate DOI: 10.7270/Q222302Z 1