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US11802131, Example 67

E3L031628
Internal ID: BDB031628
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031628/BDB031628.sdf
Basic Properties
Compound ID
E3L031628
Internal ID
BDB031628
Molecular formula
C15H17N3O4
Molecular weight
303.318000
Exact mass
303.121906
XLogP
0.1089
TPSA
104.3700
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
Kd unknown 3.00000000 nM
2 activity record(s) imported
InChIKey
KNOXBHGZJRRGEG-GFCCVEGCSA-N
SMILES
CC(=O)Nc1cccc(CC(=O)N[C@@H]2CCC(=O)NC2=O)c1
Aliases
BDBM631140 (preferred) US11802131, Example 67 (source_name) BDBM631140 (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:BDBM631140 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM631140 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM631140 Open - 10.7270/Q20869GN
PubChem CID137533631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cccc(CC(=O)N[C@@H]2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031628/BDB031628.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031628/BDB031628.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031628/BDB031628.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031628/BDB031628.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031628/BDB031628.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM631140 Kd 3 nM Very high DOI: 10.7270/Q20869GN 2 source records