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BDBM50579799

E3L061318
Internal ID: BDB061318
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB061318/BDB061318.sdf
Basic Properties
Compound ID
E3L061318
Internal ID
BDB061318
Molecular formula
C28H24N2O5S
Molecular weight
500.576000
Exact mass
500.140593
XLogP
4.9379
TPSA
88.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 9300.00000000 nM
1 activity record(s) imported
InChIKey
OMBLNAUCEYVJHL-UHFFFAOYSA-N
SMILES
CCn1cc(C(=O)O)c(=O)c(-c2ccc(CC3=C(OC)CN(c4ccc5ccccc5c4)C3=O)s2)c1
Aliases
BDBM50579799 (preferred) 1-ethyl-5-[5-[(3-methoxy-1-naphthalen-2-yl-5-oxo-2H-pyrrol-4-yl)methyl]thiophen-2-yl]-4-oxopyridine-3-carboxylic acid (source_name) BDBM50579799 (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:BDBM50579799 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50579799 Open - 10.1016/j.bmcl.2021.128358 PMID: 34534674
PubChem CID166634754 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(C(=O)O)c(=O)c(-c2ccc(CC3=C(OC)CN(c4ccc5ccccc5c4)C3=O)s2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061318/BDB061318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061318/BDB061318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061318/BDB061318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061318/BDB061318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061318/BDB061318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50579799 IC50 9300 nM Low DOI: 10.1016/j.bmcl.2021.128358
PMID: 34534674 		1