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BDBM667864

E3L033622
Internal ID: BDB033622
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB033622/BDB033622.sdf
Basic Properties
Compound ID
E3L033622
Internal ID
BDB033622
Molecular formula
C29H27F5N6O4
Molecular weight
618.563000
Exact mass
618.201394
XLogP
3.5762
TPSA
116.6400
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 6.10000000 nM
4 activity record(s) imported
InChIKey
SWXCHCQCWFXILM-UHFFFAOYSA-N
SMILES
CNC(=O)Cn1cc(-c2ccc3c(c2)C(F)CC32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C(C)C(F)(F)F)C2=O)cn1
Aliases
BDBM667864 (preferred) BDBM667864 (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:BDBM667864 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM667864 Open - 10.7270/Q222302Z
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Cn1cc(-c2ccc3c(c2)C(F)CC32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C(C)C(F)(F)F)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033622/BDB033622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033622/BDB033622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033622/BDB033622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033622/BDB033622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033622/BDB033622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667864 IC50 890 nM Moderate DOI: 10.7270/Q222302Z 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667864 IC50 13080 nM Low DOI: 10.7270/Q222302Z 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667864 IC50 1160 nM Low DOI: 10.7270/Q222302Z 1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM667864 IC50 6.1 nM Very high DOI: 10.7270/Q222302Z 1