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BDBM756048

E3L039512
Internal ID: BDB039512
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039512/BDB039512.sdf
Basic Properties
Compound ID
E3L039512
Internal ID
BDB039512
Molecular formula
C25H28N6O3
Molecular weight
460.538000
Exact mass
460.222289
XLogP
2.1448
TPSA
118.4900
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
ZNXZOERHUQCLOI-UHFFFAOYSA-N
SMILES
CNc1nc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc(CN2CCCC2)c1C=N
Aliases
BDBM756048 (preferred) 3-(5-(1-methyl-4-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[3,4-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM756048 (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:BDBM756048 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756048 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756048 Open - 10.7270/Q2WM1K1R
PubChem CID176808684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNc1nc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc(CN2CCCC2)c1C=N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039512/BDB039512.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039512/BDB039512.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039512/BDB039512.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039512/BDB039512.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039512/BDB039512.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756048 IC50 >5000 nM Low DOI: 10.7270/Q2WM1K1R 2 source records