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US11787802, Example 49

E3L031256
Internal ID: BDB031256
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031256/BDB031256.sdf
Basic Properties
Compound ID
E3L031256
Internal ID
BDB031256
Molecular formula
C15H14N4O3
Molecular weight
298.302000
Exact mass
298.106590
XLogP
2.5288
TPSA
82.1000
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 23.00000000 nM
2 activity record(s) imported
InChIKey
VKLRHMOMUPPBSI-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C)c2cc(Nc3ccccc3[N+](=O)[O-])ccc21
Aliases
BDBM627043 (preferred) US11787802, Example 49 (source_name) BDBM627043 (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:BDBM627043 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627043 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627043 Open - 10.7270/Q2HD80T6
PubChem CID49226728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C)c2cc(Nc3ccccc3[N+](=O)[O-])ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031256/BDB031256.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031256/BDB031256.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031256/BDB031256.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031256/BDB031256.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031256/BDB031256.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627043 Kd 23 nM High DOI: 10.7270/Q2HD80T6 2 source records