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BDBM88462

E3L003860
Internal ID: BDB003860
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003860/BDB003860.sdf
Basic Properties
Compound ID
E3L003860
Internal ID
BDB003860
Molecular formula
C21H24N2O7
Molecular weight
416.430000
Exact mass
416.158351
XLogP
3.6119
TPSA
117.0000
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
30 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
DCHRNNVLHYSWCR-UHFFFAOYSA-N
SMILES
COC(=O)C(CCCCNC(=O)OCc1ccccc1)Oc1ccccc1[N+](=O)[O-]
Aliases
BDBM88462 (preferred) Methyl 2-(2-nitrophenoxy)-6-(phenylmethoxycarbonylamino) hexanoate (source_name) BDBM88462 (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:BDBM88462 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88462 Open - 10.7270/Q2TX3M56
PubChem CID177307317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(CCCCNC(=O)OCc1ccccc1)Oc1ccccc1[N+](=O)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003860/BDB003860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003860/BDB003860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003860/BDB003860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003860/BDB003860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003860/BDB003860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88462 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1