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US11787802, Example 52

E3L031259
Internal ID: BDB031259
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031259/BDB031259.sdf
Basic Properties
Compound ID
E3L031259
Internal ID
BDB031259
Molecular formula
C14H14N4O
Molecular weight
254.293000
Exact mass
254.116761
XLogP
2.1924
TPSA
75.8400
HBA / HBD
3 / 3
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Kd unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
SUDVIDUHRVPFAH-UHFFFAOYSA-N
SMILES
Cn1c(=O)[nH]c2ccc(Nc3ccccc3N)cc21
Aliases
BDBM627046 (preferred) US11787802, Example 52 (source_name) BDBM627046 (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:BDBM627046 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627046 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627046 Open - 10.7270/Q2HD80T6
PubChem CID137526036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)[nH]c2ccc(Nc3ccccc3N)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031259/BDB031259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031259/BDB031259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031259/BDB031259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031259/BDB031259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031259/BDB031259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627046 Kd 6 nM Very high DOI: 10.7270/Q2HD80T6 2 source records