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US11787802, Example 53

E3L031260
Internal ID: BDB031260
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031260/BDB031260.sdf
Basic Properties
Compound ID
E3L031260
Internal ID
BDB031260
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 49.00000000 nM
2 activity record(s) imported
InChIKey
VBVUYMPXRGFZOG-UHFFFAOYSA-N
SMILES
Cn1c(=O)[nH]c2cc(Nc3ccccc3N)ccc21
Aliases
BDBM627047 (preferred) US11787802, Example 53 (source_name) BDBM627047 (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:BDBM627047 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627047 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627047 Open - 10.7270/Q2HD80T6
PubChem CID137526149 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)[nH]c2cc(Nc3ccccc3N)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031260/BDB031260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031260/BDB031260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031260/BDB031260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031260/BDB031260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031260/BDB031260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627047 Kd 49 nM High DOI: 10.7270/Q2HD80T6 2 source records