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BDBM733883

E3L036947
Internal ID: BDB036947
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036947/BDB036947.sdf
Basic Properties
Compound ID
E3L036947
Internal ID
BDB036947
Molecular formula
C14H14N2O3
Molecular weight
258.277000
Exact mass
258.100442
XLogP
0.4901
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
PMOAUWYNOWSKNO-UHFFFAOYSA-N
SMILES
O=C1CCC(N2CCc3ccccc3C2=O)C(=O)N1
Aliases
BDBM733883 (preferred) 3-(3,4-dihydro-1-oxo-2(1H)-isoquinolinyl)-2,6-Piperidinedione (source_name) BDBM733883 (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:BDBM733883 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733883 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733883 Open - 10.7270/Q2FN1BRK
PubChem CID118445323 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2CCc3ccccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036947/BDB036947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036947/BDB036947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036947/BDB036947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036947/BDB036947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036947/BDB036947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733883 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records