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BDBM755862

E3L039344
Internal ID: BDB039344
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039344/BDB039344.sdf
Basic Properties
Compound ID
E3L039344
Internal ID
BDB039344
Molecular formula
C26H27N5O3S
Molecular weight
489.601000
Exact mass
489.183461
XLogP
2.5501
TPSA
87.5400
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
IRLAFHJYLVSRCG-UHFFFAOYSA-N
SMILES
Cn1ccc2c(CN3CCSCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
Aliases
BDBM755862 (preferred) 3-(5-(1-methyl-4-(thiomorpholinomethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755862 (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:BDBM755862 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755862 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755862 Open - 10.7270/Q2WM1K1R
PubChem CID169206553 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc2c(CN3CCSCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039344/BDB039344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039344/BDB039344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039344/BDB039344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039344/BDB039344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039344/BDB039344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755862 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records