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BDBM50286462

E3L051002
Internal ID: BDB051002
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051002/BDB051002.sdf
Basic Properties
Compound ID
E3L051002
Internal ID
BDB051002
Molecular formula
C28H31N3O3
Molecular weight
457.574000
Exact mass
457.236542
XLogP
4.0846
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 1710.00000000 nM
2 activity record(s) imported
InChIKey
BUEKTRYESPFTGH-UHFFFAOYSA-N
SMILES
CC(C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3cc(C4CC4)ccc32)C1=O
Aliases
BDBM50286462 (preferred) N-benzyl-2-(6-cyclopropyl-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)-N-(1-cyclopropylethyl)acetamide (source_name) BDBM50286462 (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:BDBM50286462 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286462 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286462 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118957255 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(CCc3cc(C4CC4)ccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051002/BDB051002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051002/BDB051002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051002/BDB051002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051002/BDB051002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051002/BDB051002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286462 IC50 1710 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286462 IC50 1710 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1