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US11802131, Example 62

E3L031623
Internal ID: BDB031623
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031623/BDB031623.sdf
Basic Properties
Compound ID
E3L031623
Internal ID
BDB031623
Molecular formula
C14H16N4O3
Molecular weight
288.307000
Exact mass
288.122240
XLogP
0.3011
TPSA
82.6100
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 29.00000000 nM
2 activity record(s) imported
InChIKey
YCOBKVMLPJTNOT-UHFFFAOYSA-N
SMILES
CN(C(=O)N1CCc2cccnc21)C1CCC(=O)NC1=O
Aliases
BDBM631135 (preferred) US11802131, Example 62 (source_name) BDBM631135 (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:BDBM631135 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631135 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631135 Open - 10.7270/Q20869GN
PubChem CID137526760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)N1CCc2cccnc21)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031623/BDB031623.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031623/BDB031623.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031623/BDB031623.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031623/BDB031623.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031623/BDB031623.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631135 Kd 29 nM High DOI: 10.7270/Q20869GN 2 source records