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BDBM756044

E3L039508
Internal ID: BDB039508
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039508/BDB039508.sdf
Basic Properties
Compound ID
E3L039508
Internal ID
BDB039508
Molecular formula
C29H32N6O3
Molecular weight
512.614000
Exact mass
512.253589
XLogP
2.2797
TPSA
90.7800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
HXXVPZCRGAMYDT-UHFFFAOYSA-N
SMILES
CN1C2CCC1CN(Cc1cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3c1ccn3C)C2
Aliases
BDBM756044 (preferred) 3-(5-(1-methyl-4-((8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM756044 (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:BDBM756044 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756044 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756044 Open - 10.7270/Q2WM1K1R
PubChem CID169206690 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C2CCC1CN(Cc1cc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)nc3c1ccn3C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039508/BDB039508.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039508/BDB039508.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039508/BDB039508.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039508/BDB039508.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039508/BDB039508.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756044 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records