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BDBM50504159

E3L058143
Internal ID: BDB058143
Activity data available Local docking-ready structure
Dock with Q12830 Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB058143/BDB058143.sdf
Basic Properties
Compound ID
E3L058143
Internal ID
BDB058143
Molecular formula
C20H25BrN4O5S
Molecular weight
513.414000
Exact mass
512.072903
XLogP
2.2827
TPSA
115.8900
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 63096.00000000 nM
2 activity record(s) imported
InChIKey
CDJMQOCUCVPNIU-UHFFFAOYSA-N
SMILES
CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O
Aliases
BDBM50504159 (preferred) N-(4-bromo-3-piperidin-1-ylsulfonylphenyl)-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide (source_name) BDBM50504159 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q12830 BPTF;FAC1;FALZ
Nucleosome-remodeling factor subunit BPTF		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504159 medium
; target=Nucleosome-remodeling factor subunit BPTF
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50504159 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50504159 Open - 10.1021/acs.jmedchem.9b00673 PMID: 31398032
PubChem CID139030526 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CCCCC3)c2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058143/BDB058143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058143/BDB058143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058143/BDB058143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058143/BDB058143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058143/BDB058143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50504159 IC50 <100000 nM Uncertain DOI: 10.1021/acs.jmedchem.9b00673
PMID: 31398032 		1
Nucleosome-remodeling factor subunit BPTF
Q12830
E3 ligase component 		BindingDB:BDBM50504159 IC50 63096 nM Low DOI: 10.1021/acs.jmedchem.9b00673
PMID: 31398032 		1