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US11623929, Example 5

E3L029716
Internal ID: BDB029716
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029716/BDB029716.sdf
Basic Properties
Compound ID
E3L029716
Internal ID
BDB029716
Molecular formula
C13H14N4O4
Molecular weight
290.279000
Exact mass
290.101505
XLogP
-0.3435
TPSA
100.6300
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 2.00000000 nM
2 activity record(s) imported
InChIKey
ULZLXWZUEUPEEK-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(N2CCC3(C2)NC(=O)NC3=O)nc1
Aliases
BDBM600503 (preferred) US11623929, Example 5 (source_name) BDBM600503 (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:BDBM600503 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600503 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600503 Open - 10.7270/Q2NG4VM8
PubChem CID152027395 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CCC3(C2)NC(=O)NC3=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029716/BDB029716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029716/BDB029716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029716/BDB029716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029716/BDB029716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029716/BDB029716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600503 Kd 2 nM Very high DOI: 10.7270/Q2NG4VM8 2 source records