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BDBM733933

E3L036995
Internal ID: BDB036995
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036995/BDB036995.sdf
Basic Properties
Compound ID
E3L036995
Internal ID
BDB036995
Molecular formula
C17H20N4O4
Molecular weight
344.371000
Exact mass
344.148455
XLogP
-0.1272
TPSA
112.8100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
MVYLQNLPCSJDMY-UHFFFAOYSA-N
SMILES
CN(CCCN)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM733933 (preferred) 4-[3-Aminopropyl(methyl)amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (source_name) BDBM733933 (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:BDBM733933 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733933 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733933 Open - 10.7270/Q2FN1BRK
PubChem CID138466907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCN)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036995/BDB036995.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036995/BDB036995.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036995/BDB036995.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036995/BDB036995.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036995/BDB036995.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733933 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records