< Back to small molecule database

BDBM755912

E3L039394
Internal ID: BDB039394
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039394/BDB039394.sdf
Basic Properties
Compound ID
E3L039394
Internal ID
BDB039394
Molecular formula
C28H32N6O3
Molecular weight
500.603000
Exact mass
500.253589
XLogP
3.2232
TPSA
113.5600
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
DOUMYVCNYIIPCJ-UHFFFAOYSA-N
SMILES
CC(C)n1cc(N)c2nc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc(CN3CCCC3)c21
Aliases
BDBM755912 (preferred) 3-(5-(3-amino-1-isopropyl-7-(pyrrolidin-1-ylmethyl)-1H-pyrazolo[4,3-b]pyridin-5-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755912 (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:BDBM755912 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755912 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755912 Open - 10.7270/Q2WM1K1R
PubChem CID176808679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)n1cc(N)c2nc(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc(CN3CCCC3)c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039394/BDB039394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039394/BDB039394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039394/BDB039394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039394/BDB039394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039394/BDB039394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755912 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records