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BDBM755947

E3L039426
Internal ID: BDB039426
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039426/BDB039426.sdf
Basic Properties
Compound ID
E3L039426
Internal ID
BDB039426
Molecular formula
C28H31N5O4
Molecular weight
501.587000
Exact mass
501.237604
XLogP
2.6121
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
JMIBZCPXTGFLMQ-UHFFFAOYSA-N
SMILES
COCC1CCCN1Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C
Aliases
BDBM755947 (preferred) 3-(5-(4-((2-(methoxymethyl)pyrrolidin-1-yl)methyl)-1-methyl-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755947 (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:BDBM755947 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755947 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755947 Open - 10.7270/Q2WM1K1R
PubChem CID169206436 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1CCCN1Cc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)nc2c1ccn2C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039426/BDB039426.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039426/BDB039426.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039426/BDB039426.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039426/BDB039426.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039426/BDB039426.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755947 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records