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BDBM50594195

E3L062106
Internal ID: BDB062106
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062106/BDB062106.sdf
Basic Properties
Compound ID
E3L062106
Internal ID
BDB062106
Molecular formula
C27H31ClN4O4S
Molecular weight
543.089000
Exact mass
542.175454
XLogP
5.3518
TPSA
90.4600
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 148.00000000 nM
1 activity record(s) imported
InChIKey
MTBZAWMWXVNBJH-UHFFFAOYSA-N
SMILES
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)(=O)=O)CC2)cc1Cl
Aliases
BDBM50594195 (preferred) 4-[2-[2-(3-Chloro-4-methoxyphenyl)ethyl]-1-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole (source_name) BDBM50594195 (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:BDBM50594195 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594195 Open - 10.7270/Q2V41078 PMID: 35569250
PubChem CID168277121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C2CCN(S(C)(=O)=O)CC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062106/BDB062106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062106/BDB062106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062106/BDB062106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062106/BDB062106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062106/BDB062106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594195 IC50 148 nM Moderate DOI: 10.7270/Q2V41078
PMID: 35569250 		1