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BDBM50542054

E3L060000
Internal ID: BDB060000
Activity data available Local docking-ready structure
Dock with Q09472
Structure
/e3_file/ligand_db/generated/BDB060000/BDB060000.sdf
Basic Properties
Compound ID
E3L060000
Internal ID
BDB060000
Molecular formula
C27H25N5O
Molecular weight
435.531000
Exact mass
435.205910
XLogP
4.4709
TPSA
82.7400
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 120.00000000 nM
2 activity record(s) imported
InChIKey
PPUQKDMNCLOBAH-AREMUKBSSA-N
SMILES
Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2)cn1
Aliases
BDBM50542054 (preferred) (2R)-2-[2-(4-cyanophenyl)ethylamino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylacetamide (source_name) BDBM50542054 (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:BDBM50542054 medium
; target=Histone acetyltransferase p300
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50542054 Open - 10.7270/Q2C53Q11; 10.1021/acsmedchemlett.0c00155 PMID: 32551019
PubChem CID156014665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060000/BDB060000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060000/BDB060000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060000/BDB060000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060000/BDB060000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060000/BDB060000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542054 IC50 120 nM Moderate DOI: 10.1021/acsmedchemlett.0c00155
PMID: 32551019 		1
Histone acetyltransferase p300
Q09472
E3 ligase component 		BindingDB:BDBM50542054 IC50 130 nM Moderate DOI: 10.7270/Q2C53Q11 1