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BDBM50286470

E3L051010
Internal ID: BDB051010
Activity data available Local docking-ready structure
Dock with Q09472 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB051010/BDB051010.sdf
Basic Properties
Compound ID
E3L051010
Internal ID
BDB051010
Molecular formula
C26H30N4O5S
Molecular weight
510.616000
Exact mass
510.193691
XLogP
2.5787
TPSA
115.8900
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 16000.00000000 nM
2 activity record(s) imported
InChIKey
WZWARMJAEZESOR-WFFHQLTOSA-N
SMILES
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3cc(NS(C)(=O)=O)ccc32)C1=O
Aliases
BDBM50286470 (preferred) N-benzyl-N-[(1S)-1-cyclopropylethyl]-2-[6-(methanesulfonamido)-2',5'-dioxospiro[1,2-dihydroindene-3,4'-imidazolidine]-1'-yl]acetamide (source_name) BDBM50286470 (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:BDBM50286470 medium
; target=CREB-binding protein
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50286470 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50286470 Open - 10.1021/acsmedchemlett.7b00395 PMID: 29348807
PubChem CID118958310 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)NC2(CCc3cc(NS(C)(=O)=O)ccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051010/BDB051010.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051010/BDB051010.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051010/BDB051010.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051010/BDB051010.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051010/BDB051010.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q09472
E3 ligase component 		BindingDB:BDBM50286470 IC50 16000 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50286470 IC50 16000 nM Low DOI: 10.1021/acsmedchemlett.7b00395
PMID: 29348807 		1