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BDBM662970

E3L033547
Internal ID: BDB033547
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033547/BDB033547.sdf
Basic Properties
Compound ID
E3L033547
Internal ID
BDB033547
Molecular formula
C31H32F2N4O3
Molecular weight
546.618000
Exact mass
546.244247
XLogP
6.9762
TPSA
73.3900
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 2.09000000 nM
1 activity record(s) imported
InChIKey
QSVIWFPLAMBFTJ-HHHXNRCGSA-N
SMILES
Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC2(CC1)COC2
Aliases
BDBM662970 (preferred) (6R)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-oxaspiro[3.5]nonan-7-yl)benzimidazol-2-yl]piperidin-2-one (source_name) BDBM662970 (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:BDBM662970 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662970 Open - 10.7270/Q2445RSJ
PubChem CID171414179 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2c(c1)nc([C@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC2(CC1)COC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033547/BDB033547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033547/BDB033547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033547/BDB033547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033547/BDB033547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033547/BDB033547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM662970 IC50 2.09 nM Very high DOI: 10.7270/Q2445RSJ 1