< Back to small molecule database

BDBM756534

E3L039537
Internal ID: BDB039537
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039537/BDB039537.sdf
Basic Properties
Compound ID
E3L039537
Internal ID
BDB039537
Molecular formula
C26H26ClN3O4
Molecular weight
479.964000
Exact mass
479.161184
XLogP
3.0272
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 750.00000000 nM
2 activity record(s) imported
InChIKey
PDDSXXZYTHZVHD-FQEVSTJZSA-N
SMILES
O=C1CC[C@H](N2Cc3c4c(cc(Cl)c3C2=O)C2(CCN(Cc3ccccc3)CC2)CO4)C(=O)N1
Aliases
BDBM756534 (preferred) (3S)-3-(1'-benzyl-5-chloro-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione (source_name) BDBM756534 (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:BDBM756534 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756534 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756534 Open - 10.7270/Q21V5KQW
PubChem CID169201413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](N2Cc3c4c(cc(Cl)c3C2=O)C2(CCN(Cc3ccccc3)CC2)CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039537/BDB039537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039537/BDB039537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039537/BDB039537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039537/BDB039537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039537/BDB039537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756534 IC50 750 nM Moderate DOI: 10.7270/Q21V5KQW 2 source records