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US11623929, Example 11

E3L029722
Internal ID: BDB029722
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029722/BDB029722.sdf
Basic Properties
Compound ID
E3L029722
Internal ID
BDB029722
Molecular formula
C14H13N3O2S
Molecular weight
287.344000
Exact mass
287.072848
XLogP
1.5393
TPSA
62.3000
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 4
Activity summary
Kd unknown 18.00000000 nM
2 activity record(s) imported
InChIKey
UDRDPSVGVXICRB-UHFFFAOYSA-N
SMILES
O=C1CC2(CCN(c3nc4ccccc4s3)C2)C(=O)N1
Aliases
BDBM600509 (preferred) US11623929, Example 11 (source_name) BDBM600509 (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:BDBM600509 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600509 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600509 Open - 10.7270/Q2NG4VM8
PubChem CID151986076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2(CCN(c3nc4ccccc4s3)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029722/BDB029722.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029722/BDB029722.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029722/BDB029722.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029722/BDB029722.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029722/BDB029722.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600509 Kd 18 nM High DOI: 10.7270/Q2NG4VM8 2 source records