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BDBM88463

E3L003861
Internal ID: BDB003861
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003861/BDB003861.sdf
Basic Properties
Compound ID
E3L003861
Internal ID
BDB003861
Molecular formula
C20H22N2O7
Molecular weight
402.403000
Exact mass
402.142701
XLogP
3.5235
TPSA
128.0000
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
29 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZHSPSRDKHJGATK-UHFFFAOYSA-N
SMILES
O=C(NCCCCC(Oc1ccccc1[N+](=O)[O-])C(=O)O)OCc1ccccc1
Aliases
BDBM88463 (preferred) 2-(2-Nitrophenoxy)-6-(phenylmethoxycarbonylamino) hexanoic acid (source_name) BDBM88463 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM88463 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88463 Open - 10.7270/Q2TX3M56
PubChem CID171843864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCCCC(Oc1ccccc1[N+](=O)[O-])C(=O)O)OCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003861/BDB003861.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003861/BDB003861.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003861/BDB003861.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003861/BDB003861.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003861/BDB003861.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88463 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1