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BDBM511662

E3L021148
Internal ID: BDB021148
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021148/BDB021148.sdf
Basic Properties
Compound ID
E3L021148
Internal ID
BDB021148
Molecular formula
C20H24N4O6
Molecular weight
416.434000
Exact mass
416.169584
XLogP
1.0244
TPSA
133.9100
HBA / HBD
7 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 140.00000000 nM
2 activity record(s) imported
InChIKey
CTBFCHXDKXTELK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM511662 (preferred) N-[2-[[2-(2,6-Dioxo-3-piperidinyl)-2,3-dihydro-1,3-dioxo-1H-isoindol-4-yl]amino]ethyl]-carbamic Acid 1,1-Dimethylethyl Ester (source_name) BDBM511662 (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:BDBM511662 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511662 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511662 Open - 10.7270/Q2G44TFM
PubChem CID121448557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021148/BDB021148.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021148/BDB021148.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021148/BDB021148.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021148/BDB021148.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021148/BDB021148.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511662 IC50 140 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records