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BDBM50286478

E3L051017
Internal ID: BDB051017
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051017/BDB051017.sdf
Basic Properties
Compound ID
E3L051017
Internal ID
BDB051017
Molecular formula
C26H29N3O4
Molecular weight
447.535000
Exact mass
447.215806
XLogP
3.2158
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1600.00000000 nM
2 activity record(s) imported
InChIKey
VOSYQSJSTNXTKX-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1)CCC21NC(=O)N(CC(=O)N(Cc2ccccc2)C(C)C2CC2)C1=O
Aliases
BDBM50286478 (preferred) N-benzyl-N-(1-cyclopropylethyl)-2-(6-methoxy-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl)acetamide (source_name) BDBM50286478 (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:BDBM50286478 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286478 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286478 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118957661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1)CCC21NC(=O)N(CC(=O)N(Cc2ccccc2)C(C)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051017/BDB051017.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051017/BDB051017.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051017/BDB051017.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051017/BDB051017.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051017/BDB051017.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286478 IC50 1600 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286478 IC50 1600 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1