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BDBM50594196

E3L062107
Internal ID: BDB062107
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062107/BDB062107.sdf
Basic Properties
Compound ID
E3L062107
Internal ID
BDB062107
Molecular formula
C28H31ClN4O3
Molecular weight
507.034000
Exact mass
506.208469
XLogP
5.9387
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 94.00000000 nM
1 activity record(s) imported
InChIKey
SJMUSJJREDZHGY-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(C(C)=O)CC2)cc1Cl
Aliases
BDBM50594196 (preferred) 1-[4-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]ethanone (source_name) BDBM50594196 (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:BDBM50594196 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594196 Open - 10.7270/Q2V41078 PMID: 35569250
PubChem CID168286990 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(C(C)=O)CC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062107/BDB062107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062107/BDB062107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062107/BDB062107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062107/BDB062107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062107/BDB062107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594196 IC50 94 nM High DOI: 10.7270/Q2V41078
PMID: 35569250 		1