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BDBM733936

E3L036998
Internal ID: BDB036998
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036998/BDB036998.sdf
Basic Properties
Compound ID
E3L036998
Internal ID
BDB036998
Molecular formula
C18H20N4O4
Molecular weight
356.382000
Exact mass
356.148455
XLogP
0.1092
TPSA
107.6100
HBA / HBD
6 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
WKYGEXSIPNOPBG-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(NCC4CCNC4)c3C2=O)C(=O)N1
Aliases
BDBM733936 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4-{[(pyrrolidin-3-yl)methyl]amino}-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733936 (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:BDBM733936 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733936 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733936 Open - 10.7270/Q2FN1BRK
PubChem CID138467366 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(NCC4CCNC4)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036998/BDB036998.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036998/BDB036998.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036998/BDB036998.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036998/BDB036998.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036998/BDB036998.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733936 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records