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BDBM756000

E3L039468
Internal ID: BDB039468
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039468/BDB039468.sdf
Basic Properties
Compound ID
E3L039468
Internal ID
BDB039468
Molecular formula
C26H27N5O3
Molecular weight
457.534000
Exact mass
457.211390
XLogP
2.8159
TPSA
96.3300
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
NEVYZJQPUNEGLT-IAXKEJLGSA-N
SMILES
Cn1ccc2c(C3CCCCN3)cc(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nc21
Aliases
BDBM756000 (preferred) (3S)-3-(5-(1-methyl-4-(piperidin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM756000 (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:BDBM756000 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756000 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756000 Open - 10.7270/Q2WM1K1R
PubChem CID169206637 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(C3CCCCN3)cc(-c3ccc4c(c3)CN([C@H]3CCC(=O)NC3=O)C4=O)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039468/BDB039468.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039468/BDB039468.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039468/BDB039468.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039468/BDB039468.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039468/BDB039468.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756000 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records