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BDBM756055

E3L039519
Internal ID: BDB039519
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039519/BDB039519.sdf
Basic Properties
Compound ID
E3L039519
Internal ID
BDB039519
Molecular formula
C29H32N6O3
Molecular weight
512.614000
Exact mass
512.253589
XLogP
2.5466
TPSA
90.7800
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 7
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
ZIUTVCHYWRYGCM-UHFFFAOYSA-N
SMILES
CN1CC(n2ccc3c(CN4CCCC4)cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)nc32)C1
Aliases
BDBM756055 (preferred) 3-(5-(1-(1-methylazetidin-3-yl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM756055 (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:BDBM756055 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756055 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756055 Open - 10.7270/Q2WM1K1R
PubChem CID169206548 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC(n2ccc3c(CN4CCCC4)cc(-c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)nc32)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039519/BDB039519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039519/BDB039519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039519/BDB039519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039519/BDB039519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039519/BDB039519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756055 IC50 <10 nM Very high DOI: 10.7270/Q2WM1K1R 2 source records