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BDBM756023

E3L039488
Internal ID: BDB039488
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039488/BDB039488.sdf
Basic Properties
Compound ID
E3L039488
Internal ID
BDB039488
Molecular formula
C29H32N6O4
Molecular weight
528.613000
Exact mass
528.248504
XLogP
2.1483
TPSA
107.8500
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
YNXAOOICWBSURR-UHFFFAOYSA-N
SMILES
CN(C)C(=O)Cn1ccc2c(CN3CCCC3)cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc21
Aliases
BDBM756023 (preferred) 2-(6-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)-N,N-dimethylacetamide (source_name) BDBM756023 (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:BDBM756023 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756023 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756023 Open - 10.7270/Q2WM1K1R
PubChem CID169206483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)Cn1ccc2c(CN3CCCC3)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/BDB039488/BDB039488.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039488/BDB039488.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039488/BDB039488.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039488/BDB039488.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039488/BDB039488.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756023 IC50 >5000 nM Low DOI: 10.7270/Q2WM1K1R 2 source records