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US10280149, Example 117b

E3L017200
Internal ID: BDB017200
Activity data available Local docking-ready structure
Dock with Q8NHM5
Structure
/e3_file/ligand_db/generated/BDB017200/BDB017200.sdf
Basic Properties
Compound ID
E3L017200
Internal ID
BDB017200
Molecular formula
C19H22N2O
Molecular weight
294.398000
Exact mass
294.173213
XLogP
3.5395
TPSA
33.2000
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
PCFOMCRBYJFUHA-MRXNPFEDSA-N
SMILES
O=C(c1ccc2ccccc2n1)[C@@H]1CCCN(CC2CC2)C1
Aliases
BDBM383602 (preferred) US10280149, Example 117b (source_name) BDBM383602 (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:BDBM383602 medium
; target=Lysine-specific demethylase 2B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM383602 Open - 10.7270/Q2VD71SW
PubChem CID121478997 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc2ccccc2n1)[C@@H]1CCCN(CC2CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017200/BDB017200.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017200/BDB017200.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017200/BDB017200.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017200/BDB017200.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017200/BDB017200.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 2B
Q8NHM5
E3 ligase component 		BindingDB:BDBM383602 IC50 750 nM Moderate DOI: 10.7270/Q2VD71SW 1