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BDBM50076494

E3L045381
Internal ID: BDB045381
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB045381/BDB045381.sdf
Basic Properties
Compound ID
E3L045381
Internal ID
BDB045381
Molecular formula
C24H22N2O4
Molecular weight
402.450000
Exact mass
402.157957
XLogP
4.0440
TPSA
70.8300
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 260.00000000 nM
1 activity record(s) imported
InChIKey
YGIABALXNBVHBX-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1
Aliases
BDBM50076494 (preferred) N-(4-(7-diethylamino-4-methylcoumarin-3-yl)phenyl)maleimide (source_name) BDBM50076494 (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:BDBM50076494 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50076494 Open - 10.1021/jm5019093 PMID: 25634295
PubChem CID122042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc2c(C)c(-c3ccc(N4C(=O)C=CC4=O)cc3)c(=O)oc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045381/BDB045381.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045381/BDB045381.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045381/BDB045381.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045381/BDB045381.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045381/BDB045381.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50076494 IC50 260 nM Moderate DOI: 10.1021/jm5019093
PMID: 25634295 		1