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BDBM50651758

E3L065400
Internal ID: BDB065400
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB065400/BDB065400.sdf
Basic Properties
Compound ID
E3L065400
Internal ID
BDB065400
Molecular formula
C25H24F4N4O5
Molecular weight
536.482000
Exact mass
536.168283
XLogP
3.6769
TPSA
108.0500
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2.60000000 nM
2 activity record(s) imported
InChIKey
VRVJKILQRBSEAG-LNYMIDHXSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
Aliases
BDBM50651758 (preferred) BDBM50651758 (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:BDBM50651758 medium
; target=Histone acetyltransferase p300
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50651758 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50651758 Open - 10.7270/Q2GB28RB PMID: 38604299
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065400/BDB065400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065400/BDB065400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065400/BDB065400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065400/BDB065400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065400/BDB065400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50651758 IC50 2.6 nM Very high DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50651758 IC50 9.8 nM Very high DOI: 10.7270/Q2GB28RB
PMID: 38604299 		1