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BDBM755867

E3L039349
Internal ID: BDB039349
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039349/BDB039349.sdf
Basic Properties
Compound ID
E3L039349
Internal ID
BDB039349
Molecular formula
C31H28N6O3
Molecular weight
532.604000
Exact mass
532.222289
XLogP
3.5438
TPSA
100.7400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
GMZXDAOKJNARST-UHFFFAOYSA-N
SMILES
Cn1ccc2cccc(CNCc3cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)n4cncc4c3)c21
Aliases
BDBM755867 (preferred) 3-(5-(7-((((1-methyl-1H-indol-7-yl)methyl)amino)methyl)imi-dazo[1,5-a]pyridin-5-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755867 (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:BDBM755867 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755867 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755867 Open - 10.7270/Q2WM1K1R
PubChem CID169206563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2cccc(CNCc3cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)n4cncc4c3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039349/BDB039349.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039349/BDB039349.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039349/BDB039349.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039349/BDB039349.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039349/BDB039349.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755867 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records