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US20250257055, Example 30

E3L040681
Internal ID: BDB040681
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB040681/BDB040681.sdf
Basic Properties
Compound ID
E3L040681
Internal ID
BDB040681
Molecular formula
C30H29F5N6O3
Molecular weight
616.591000
Exact mass
616.222130
XLogP
4.1458
TPSA
90.7800
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
AMMLBLXPKVTDJJ-GIGWZHCTSA-N
SMILES
CCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)C3(C(F)(F)F)CN(C)C3)C2=O)cn1
Aliases
BDBM764592 (preferred) US20250257055, Example 30 (source_name) BDBM764592 (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:BDBM764592 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM764592 Open - 10.7270/Q2542TC5
PubChem CID176862016 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cc(-c2ccc3c(c2)[C@H](F)C[C@]32NC(=O)N(CC(=O)N(Cc3ccc(F)cc3)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/BDB040681/BDB040681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040681/BDB040681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040681/BDB040681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040681/BDB040681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040681/BDB040681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM764592 IC50 2 nM Very high DOI: 10.7270/Q2542TC5 1