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US11623929, Example 4

E3L029715
Internal ID: BDB029715
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029715/BDB029715.sdf
Basic Properties
Compound ID
E3L029715
Internal ID
BDB029715
Molecular formula
C14H13N5O3
Molecular weight
299.290000
Exact mass
299.101839
XLogP
-0.2416
TPSA
95.8100
HBA / HBD
4 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
HPNZWSHWKWGFMA-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(CCN(C(=O)c3cnn4ccccc34)C2)N1
Aliases
BDBM600502 (preferred) US11623929, Example 4 (source_name) BDBM600502 (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:BDBM600502 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600502 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600502 Open - 10.7270/Q2NG4VM8
PubChem CID150459791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(CCN(C(=O)c3cnn4ccccc34)C2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029715/BDB029715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029715/BDB029715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029715/BDB029715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029715/BDB029715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029715/BDB029715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600502 Kd 37 nM High DOI: 10.7270/Q2NG4VM8 2 source records