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BDBM50541820

E3L059985
Internal ID: BDB059985
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB059985/BDB059985.sdf
Basic Properties
Compound ID
E3L059985
Internal ID
BDB059985
Molecular formula
C15H14N4O3
Molecular weight
298.302000
Exact mass
298.106590
XLogP
0.3520
TPSA
114.1800
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
PGZSDBAKIPEVMI-UHFFFAOYSA-N
SMILES
Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12
Aliases
BDBM50541820 (preferred) 5-amino-N-(2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide (source_name) BDBM50541820 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50541820 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50541820 Open - 10.1021/acsmedchemlett.0c00214 PMID: 32550984
PubChem CID153384914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(C(=O)NC2CCC(=O)NC2=O)c2ncccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059985/BDB059985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059985/BDB059985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059985/BDB059985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059985/BDB059985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059985/BDB059985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50541820 Ki 800 nM Moderate DOI: 10.1021/acsmedchemlett.0c00214
PMID: 32550984 		1