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BDBM755849

E3L039332
Internal ID: BDB039332
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039332/BDB039332.sdf
Basic Properties
Compound ID
E3L039332
Internal ID
BDB039332
Molecular formula
C29H27N5O3
Molecular weight
493.567000
Exact mass
493.211390
XLogP
3.6131
TPSA
95.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
AXNCQSIWWKCFGQ-YDONVPIESA-N
SMILES
C[C@@H](NCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n2cncc2c1)c1ccccc1
Aliases
BDBM755849 (preferred) 3-(1-oxo-5-(7-((((R*)-1-phenylethyl)amino)methyl)imidazo [1,5-a]pyridin-5-yl)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755849 (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:BDBM755849 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755849 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755849 Open - 10.7270/Q2WM1K1R
PubChem CID169206684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n2cncc2c1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039332/BDB039332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039332/BDB039332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039332/BDB039332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039332/BDB039332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039332/BDB039332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755849 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records