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US11802131, Example 73

E3L031635
Internal ID: BDB031635
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031635/BDB031635.sdf
Basic Properties
Compound ID
E3L031635
Internal ID
BDB031635
Molecular formula
C17H20N2O3
Molecular weight
300.358000
Exact mass
300.147392
XLogP
1.3701
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
HQDMUGFDSMUBCS-LSLKUGRBSA-N
SMILES
CN1C(=O)CCC(NC(=O)[C@H]2CCCc3ccccc32)C1=O
Aliases
BDBM631148 (preferred) US11802131, Example 73 (source_name) BDBM631148 (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:BDBM631148 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631148 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631148 Open - 10.7270/Q20869GN
PubChem CID137533650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)CCC(NC(=O)[C@H]2CCCc3ccccc32)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031635/BDB031635.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031635/BDB031635.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031635/BDB031635.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031635/BDB031635.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031635/BDB031635.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631148 Kd 46 nM High DOI: 10.7270/Q20869GN 2 source records