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BDBM662975

E3L033552
Internal ID: BDB033552
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033552/BDB033552.sdf
Basic Properties
Compound ID
E3L033552
Internal ID
BDB033552
Molecular formula
C31H32F2N4O4
Molecular weight
562.617000
Exact mass
562.239162
XLogP
7.1226
TPSA
82.6200
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 5.48000000 nM
1 activity record(s) imported
InChIKey
YOOXMAYMGCHPNB-GXUJUKEASA-N
SMILES
COC12CCC(n3c([C@H]4CCOC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2
Aliases
BDBM662975 (preferred) (4R)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxy-1-bicyclo[2.2.2]octanyl)benzimidazol-2-yl]-1,3-oxazinan-2-one (source_name) BDBM662975 (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:BDBM662975 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662975 Open - 10.7270/Q2445RSJ
PubChem CID171414158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC12CCC(n3c([C@H]4CCOC(=O)N4c4ccc(F)c(F)c4)nc4cc(-c5c(C)noc5C)ccc43)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033552/BDB033552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033552/BDB033552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033552/BDB033552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033552/BDB033552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033552/BDB033552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662975 IC50 5.48 nM Very high DOI: 10.7270/Q2445RSJ 1