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US11802131, Example 20

E3L031582
Internal ID: BDB031582
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031582/BDB031582.sdf
Basic Properties
Compound ID
E3L031582
Internal ID
BDB031582
Molecular formula
C14H15N3O3
Molecular weight
273.292000
Exact mass
273.111341
XLogP
0.0328
TPSA
88.1600
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
HYMUPFGRQSMYPE-HCCKASOXSA-N
SMILES
O=C1CC[C@@H](NC(=O)C2CCc3ncccc32)C(=O)N1
Aliases
BDBM631093 (preferred) US11802131, Example 20 (source_name) BDBM631093 (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:BDBM631093 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631093 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631093 Open - 10.7270/Q20869GN
PubChem CID137533597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](NC(=O)C2CCc3ncccc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031582/BDB031582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031582/BDB031582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031582/BDB031582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031582/BDB031582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031582/BDB031582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631093 Kd 3 nM Very high DOI: 10.7270/Q20869GN 2 source records