< Back to small molecule database

US10849982, Compd # 35

E3L020213
Internal ID: BDB020213
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020213/BDB020213.sdf
Basic Properties
Compound ID
E3L020213
Internal ID
BDB020213
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
1.0935
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
YYYBYXHVKKYSFC-UHFFFAOYSA-N
SMILES
Cn1ccc2ccc(C3CCC(=O)NC3=O)nc21
Aliases
BDBM475124 (preferred) US10849982, Compd # 35 (source_name) BDBM475124 (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:BDBM475124 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475124 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475124 Open - 10.7270/Q2P84FZ1
PubChem CID132118209 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2ccc(C3CCC(=O)NC3=O)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020213/BDB020213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020213/BDB020213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020213/BDB020213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020213/BDB020213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020213/BDB020213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475124 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records