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US10280149, Example 188

E3L017304
Internal ID: BDB017304
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017304/BDB017304.sdf
Basic Properties
Compound ID
E3L017304
Internal ID
BDB017304
Molecular formula
C22H27NO3
Molecular weight
353.462000
Exact mass
353.199094
XLogP
3.6454
TPSA
49.7700
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 133.00000000 nM
1 activity record(s) imported
InChIKey
FMPUXTGIDXJUJV-UHFFFAOYSA-N
SMILES
COc1ccc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc2c1CO
Aliases
BDBM383706 (preferred) US10280149, Example 188 (source_name) BDBM383706 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8NHM5 KDM2B;CXXC2;FBL10;FBXL10;JHDM1B;NDY1;PCCX2
Lysine-specific demethylase 2B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM383706 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383706 Open - 10.7270/Q2VD71SW
PubChem CID121473805 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(C(=O)C3CCCN(CC4CC4)C3)ccc2c1CO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017304/BDB017304.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017304/BDB017304.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017304/BDB017304.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017304/BDB017304.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017304/BDB017304.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383706 IC50 133 nM Moderate DOI: 10.7270/Q2VD71SW 1