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US11292792, Cmpd # I-44

E3L025283
Internal ID: BDB025283
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB025283/BDB025283.sdf
Basic Properties
Compound ID
E3L025283
Internal ID
BDB025283
Molecular formula
C28H36N4O5
Molecular weight
508.619000
Exact mass
508.268570
XLogP
4.3734
TPSA
102.7600
HBA / HBD
6 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
WVGNRPQUVRYVHK-UHFFFAOYSA-N
SMILES
CN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C
Aliases
BDBM547714 (preferred) US11292792, Cmpd # I-44 (source_name) BDBM547714 (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:BDBM547714 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM547714 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM547714 Open - 10.7270/Q2GQ71ZT
PubChem CID138695505 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)OC(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025283/BDB025283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025283/BDB025283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025283/BDB025283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025283/BDB025283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025283/BDB025283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM547714 IC50 <10 nM Very high DOI: 10.7270/Q2GQ71ZT 2 source records