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US11623929, Example 9

E3L029720
Internal ID: BDB029720
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029720/BDB029720.sdf
Basic Properties
Compound ID
E3L029720
Internal ID
BDB029720
Molecular formula
C14H12N4O3S
Molecular weight
316.342000
Exact mass
316.063011
XLogP
0.7204
TPSA
91.4000
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Kd unknown 32.00000000 nM
2 activity record(s) imported
InChIKey
RCRVGNCDVAROTP-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(CCN(C(=O)c3ccc4scnc4c3)C2)N1
Aliases
BDBM600507 (preferred) US11623929, Example 9 (source_name) BDBM600507 (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:BDBM600507 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM600507 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM600507 Open - 10.7270/Q2NG4VM8
PubChem CID151691710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(CCN(C(=O)c3ccc4scnc4c3)C2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029720/BDB029720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029720/BDB029720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029720/BDB029720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029720/BDB029720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029720/BDB029720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM600507 Kd 32 nM High DOI: 10.7270/Q2NG4VM8 2 source records