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US11802131, Example 26

E3L031588
Internal ID: BDB031588
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031588/BDB031588.sdf
Basic Properties
Compound ID
E3L031588
Internal ID
BDB031588
Molecular formula
C16H18N2O3
Molecular weight
286.331000
Exact mass
286.131742
XLogP
1.0279
TPSA
75.2700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
HJIUSPUWMFCKIL-QWHCGFSZSA-N
SMILES
O=C1CC[C@@H](NC(=O)[C@H]2CCCc3ccccc32)C(=O)N1
Aliases
BDBM631099 (preferred) US11802131, Example 26 (source_name) BDBM631099 (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:BDBM631099 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631099 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631099 Open - 10.7270/Q20869GN
PubChem CID137533657 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]2CCCc3ccccc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031588/BDB031588.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031588/BDB031588.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031588/BDB031588.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031588/BDB031588.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031588/BDB031588.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631099 Kd 6 nM Very high DOI: 10.7270/Q20869GN 2 source records