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US11787802, Example 31

E3L031239
Internal ID: BDB031239
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB031239/BDB031239.sdf
Basic Properties
Compound ID
E3L031239
Internal ID
BDB031239
Molecular formula
C29H23N7O
Molecular weight
485.551000
Exact mass
485.196408
XLogP
4.8316
TPSA
75.4600
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
37 / 7
Activity summary
Kd unknown 7.00000000 nM
2 activity record(s) imported
InChIKey
JEGOJLFKHNHJSB-UHFFFAOYSA-N
SMILES
Cn1cncc1-c1cc(-c2nc3ccccc3n2-c2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2n1
Aliases
BDBM627025 (preferred) US11787802, Example 31 (source_name) BDBM627025 (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:BDBM627025 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM627025 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM627025 Open - 10.7270/Q2HD80T6
PubChem CID137525755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cncc1-c1cc(-c2nc3ccccc3n2-c2ccc3c(c2)n(C)c(=O)n3C)c2ccccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031239/BDB031239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031239/BDB031239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031239/BDB031239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031239/BDB031239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031239/BDB031239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM627025 Kd 7 nM Very high DOI: 10.7270/Q2HD80T6 2 source records