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US11787802, Example 17

E3L031225
Internal ID: BDB031225
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031225/BDB031225.sdf
Basic Properties
Compound ID
E3L031225
Internal ID
BDB031225
Molecular formula
C31H26N8O2
Molecular weight
542.603000
Exact mass
542.217872
XLogP
4.1912
TPSA
104.5600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
Kd unknown 42.00000000 nM
2 activity record(s) imported
InChIKey
MNHMCDLAVZABLZ-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2-c1ccc2c(c1)n(C)c(=O)n2C
Aliases
BDBM627011 (preferred) US11787802, Example 17 (source_name) BDBM627011 (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:BDBM627011 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627011 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627011 Open - 10.7270/Q2HD80T6
PubChem CID137525580 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1cc(-c3cncn3C)nc3ccccc13)n2-c1ccc2c(c1)n(C)c(=O)n2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031225/BDB031225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031225/BDB031225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031225/BDB031225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031225/BDB031225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031225/BDB031225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627011 Kd 42 nM High DOI: 10.7270/Q2HD80T6 2 source records