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US20250257055, Example 33

E3L040684
Internal ID: BDB040684
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040684/BDB040684.sdf
Basic Properties
Compound ID
E3L040684
Internal ID
BDB040684
Molecular formula
C30H30F5N7O3
Molecular weight
631.606000
Exact mass
631.233029
XLogP
4.1018
TPSA
103.6700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
45 / 6
Activity summary
IC50 unknown 0.20000000 nM
1 activity record(s) imported
InChIKey
BEGITSSNCCVVNP-GIGWZHCTSA-N
SMILES
CC(C)n1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cn3)C3(C(F)(F)F)CN(C)C3)C2=O)cn1
Aliases
BDBM764595 (preferred) US20250257055, Example 33 (source_name) BDBM764595 (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:BDBM764595 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764595 Open - 10.7270/Q2542TC5
PubChem CID176861968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cn3)C3(C(F)(F)F)CN(C)C3)C2=O)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040684/BDB040684.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040684/BDB040684.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040684/BDB040684.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040684/BDB040684.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040684/BDB040684.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764595 IC50 0.2 nM Very high DOI: 10.7270/Q2542TC5 1