< Back to small molecule database

BDBM50286469

E3L051009
Internal ID: BDB051009
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051009/BDB051009.sdf
Basic Properties
Compound ID
E3L051009
Internal ID
BDB051009
Molecular formula
C27H31N5O4
Molecular weight
489.576000
Exact mass
489.237604
XLogP
2.9585
TPSA
110.8500
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 240.00000000 nM
2 activity record(s) imported
InChIKey
LVVCZEJBVPEPGJ-OIGLVOGNSA-N
SMILES
CNC(=O)Nc1ccc2c(c1)CCC21NC(=O)N(CC(=O)N(Cc2ccccc2)[C@@H](C)C2CC2)C1=O
Aliases
BDBM50286469 (preferred) N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(methylcarbamoylamino)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (source_name) BDBM50286469 (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:BDBM50286469 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286469 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286469 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118957416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)Nc1ccc2c(c1)CCC21NC(=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/BDB051009/BDB051009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051009/BDB051009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051009/BDB051009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051009/BDB051009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051009/BDB051009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286469 IC50 240 nM Moderate DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286469 IC50 240 nM Moderate DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1