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US11623929, Example 10

E3L029721
Internal ID: BDB029721
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029721/BDB029721.sdf
Basic Properties
Compound ID
E3L029721
Internal ID
BDB029721
Molecular formula
C14H15N3O4
Molecular weight
289.291000
Exact mass
289.106256
XLogP
0.1112
TPSA
88.6000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
GYDGGFJIHASCKP-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(N2CCC3(CC(=O)NC3=O)C2)nc1
Aliases
BDBM600508 (preferred) US11623929, Example 10 (source_name) BDBM600508 (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:BDBM600508 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600508 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600508 Open - 10.7270/Q2NG4VM8
PubChem CID150373133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CCC3(CC(=O)NC3=O)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029721/BDB029721.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029721/BDB029721.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029721/BDB029721.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029721/BDB029721.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029721/BDB029721.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600508 Kd 10 nM Very high DOI: 10.7270/Q2NG4VM8 2 source records