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US10849982, Compd # 28

E3L020206
Internal ID: BDB020206
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020206/BDB020206.sdf
Basic Properties
Compound ID
E3L020206
Internal ID
BDB020206
Molecular formula
C12H11N3O2
Molecular weight
229.239000
Exact mass
229.085127
XLogP
0.8545
TPSA
63.4700
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
RDVSIINCTSJRIT-UHFFFAOYSA-N
SMILES
O=C1CCC(c2ncc3ccccn23)C(=O)N1
Aliases
BDBM475117 (preferred) US10849982, Compd # 28 (source_name) BDBM475117 (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:BDBM475117 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475117 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475117 Open - 10.7270/Q2P84FZ1
PubChem CID132117966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2ncc3ccccn23)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020206/BDB020206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020206/BDB020206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020206/BDB020206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020206/BDB020206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020206/BDB020206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475117 Kd <10000 nM Uncertain DOI: 10.7270/Q2P84FZ1 2 source records