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BDBM50594202

E3L062113
Internal ID: BDB062113
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB062113/BDB062113.sdf
Basic Properties
Compound ID
E3L062113
Internal ID
BDB062113
Molecular formula
C29H31ClN4O4
Molecular weight
535.044000
Exact mass
534.203383
XLogP
6.5782
TPSA
82.6200
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
BCTFYSPPQVQDML-OWHZGTRUSA-N
SMILES
COc1ccc(N2C(=O)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl
Aliases
BDBM50594202 (preferred) BDBM50594202 (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:BDBM50594202 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594202 Open - 10.7270/Q2V41078 PMID: 35569250
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(N2C(=O)C[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@H]2CC[C@H](OC)CC2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062113/BDB062113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062113/BDB062113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062113/BDB062113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062113/BDB062113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062113/BDB062113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50594202 IC50 49 nM High DOI: 10.7270/Q2V41078
PMID: 35569250 		1