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BDBM755902

E3L039384
Internal ID: BDB039384
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039384/BDB039384.sdf
Basic Properties
Compound ID
E3L039384
Internal ID
BDB039384
Molecular formula
C28H31N5O3
Molecular weight
485.588000
Exact mass
485.242690
XLogP
3.6410
TPSA
87.5400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
WTDQDVBFASUUHU-UHFFFAOYSA-N
SMILES
CC(C)n1ccc2nc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc(CN3CCCC3)c21
Aliases
BDBM755902 (preferred) 3-(5-(1-isopropyl-7-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755902 (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:BDBM755902 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755902 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755902 Open - 10.7270/Q2WM1K1R
PubChem CID169206282 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1ccc2nc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc(CN3CCCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039384/BDB039384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039384/BDB039384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039384/BDB039384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039384/BDB039384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039384/BDB039384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755902 IC50 >5000 nM Low DOI: 10.7270/Q2WM1K1R 2 source records