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US11292792, Cmpd # I-59

E3L025298
Internal ID: BDB025298
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025298/BDB025298.sdf
Basic Properties
Compound ID
E3L025298
Internal ID
BDB025298
Molecular formula
C23H28N4O4
Molecular weight
424.501000
Exact mass
424.211055
XLogP
2.0917
TPSA
108.4700
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
NKSCNYVYDRSGPR-UHFFFAOYSA-N
SMILES
NCCOCCOCCCc1cnc2c(c1)c1ccccc1n2C1CCC(=O)NC1=O
Aliases
BDBM547729 (preferred) US11292792, Cmpd # I-59 (source_name) BDBM547729 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547729 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547729 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547729 Open - 10.7270/Q2GQ71ZT
PubChem CID151213209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCCOCCOCCCc1cnc2c(c1)c1ccccc1n2C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025298/BDB025298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025298/BDB025298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025298/BDB025298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025298/BDB025298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025298/BDB025298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547729 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records