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BDBM50649790

E3L065274
Internal ID: BDB065274
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB065274/BDB065274.sdf
Basic Properties
Compound ID
E3L065274
Internal ID
BDB065274
Molecular formula
C29H31F2N5O4
Molecular weight
551.594000
Exact mass
551.234411
XLogP
5.7970
TPSA
95.5100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
RIMDREDKQKKGAQ-ACYIZFCASA-N
SMILES
COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1F
Aliases
BDBM50649790 (preferred) BDBM50649790 (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:BDBM50649790 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50649790 Open - 10.7270/Q2X3535D PMID: 39356741
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncc(N2C(=O)[C@@H](F)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065274/BDB065274.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065274/BDB065274.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065274/BDB065274.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065274/BDB065274.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065274/BDB065274.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50649790 IC50 31 nM High DOI: 10.7270/Q2X3535D
PMID: 39356741 		1