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BDBM50286460

E3L051000
Internal ID: BDB051000
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051000/BDB051000.sdf
Basic Properties
Compound ID
E3L051000
Internal ID
BDB051000
Molecular formula
C24H27N3O3
Molecular weight
405.498000
Exact mass
405.205242
XLogP
3.4152
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 2700.00000000 nM
2 activity record(s) imported
InChIKey
XNHDBPISTSFGJY-LBOXEOMUSA-N
SMILES
Cc1ccccc1C1NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O
Aliases
BDBM50286460 (preferred) N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[4-(2-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetamide (source_name) BDBM50286460 (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:BDBM50286460 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286460 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286460 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118962227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1C1NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051000/BDB051000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051000/BDB051000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051000/BDB051000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051000/BDB051000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051000/BDB051000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286460 IC50 2700 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286460 IC50 2700 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1