< Back to small molecule database

BDBM50286463

E3L051003
Internal ID: BDB051003
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051003/BDB051003.sdf
Basic Properties
Compound ID
E3L051003
Internal ID
BDB051003
Molecular formula
C26H26N4O3
Molecular weight
442.519000
Exact mass
442.200491
XLogP
3.0789
TPSA
93.5100
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 27800.00000000 nM
2 activity record(s) imported
InChIKey
NDBRYFUSOLOMSD-UHFFFAOYSA-N
SMILES
CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3c(C#N)cccc32)C1=O
Aliases
BDBM50286463 (preferred) N-benzyl-2-(7-cyano-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(1-cyclopropylethyl)acetamide (source_name) BDBM50286463 (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:BDBM50286463 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286463 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286463 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118956968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3c(C#N)cccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051003/BDB051003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051003/BDB051003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051003/BDB051003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051003/BDB051003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051003/BDB051003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286463 IC50 27800 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286463 IC50 27800 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1