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US10849982, Compd # 39

E3L020216
Internal ID: BDB020216
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020216/BDB020216.sdf
Basic Properties
Compound ID
E3L020216
Internal ID
BDB020216
Molecular formula
C13H13N3O2
Molecular weight
243.266000
Exact mass
243.100777
XLogP
1.0935
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
JPHZXDBBLIMTNU-SECBINFHSA-N
SMILES
Cn1nc([C@H]2CCC(=O)NC2=O)c2ccccc21
Aliases
BDBM475128 (preferred) US10849982, Compd # 39 (source_name) BDBM475128 (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:BDBM475128 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475128 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475128 Open - 10.7270/Q2P84FZ1
PubChem CID138460759 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc([C@H]2CCC(=O)NC2=O)c2ccccc21 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020216/BDB020216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020216/BDB020216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020216/BDB020216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020216/BDB020216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020216/BDB020216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475128 Kd 30000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records