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US11802131, Example 44

E3L031606
Internal ID: BDB031606
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031606/BDB031606.sdf
Basic Properties
Compound ID
E3L031606
Internal ID
BDB031606
Molecular formula
C15H17N3O3
Molecular weight
287.319000
Exact mass
287.126991
XLogP
0.5072
TPSA
87.3000
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
CTVJOMHYRHQHLU-ZYHUDNBSSA-N
SMILES
O=C1CC[C@@H](NC(=O)[C@@H]2CCNc3ccccc32)C(=O)N1
Aliases
BDBM631117 (preferred) US11802131, Example 44 (source_name) BDBM631117 (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:BDBM631117 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631117 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631117 Open - 10.7270/Q20869GN
PubChem CID142535901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@@H](NC(=O)[C@@H]2CCNc3ccccc32)C(=O)N1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031606/BDB031606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031606/BDB031606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031606/BDB031606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031606/BDB031606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031606/BDB031606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631117 Kd 12 nM High DOI: 10.7270/Q20869GN 2 source records