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US10174026, Example 13

E3L014214
Internal ID: BDB014214
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014214/BDB014214.sdf
Basic Properties
Compound ID
E3L014214
Internal ID
BDB014214
Molecular formula
C15H18N2O3
Molecular weight
274.320000
Exact mass
274.131742
XLogP
2.5012
TPSA
75.2100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
VTOAKTBHCSDFGQ-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc2cc(C3(O)CCCCC3)[nH]c12
Aliases
BDBM320372 (preferred) US10174026, Example 13 (source_name) BDBM320372 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM320372 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320372 Open - 10.7270/Q2VD71K6
PubChem CID86281019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc2cc(C3(O)CCCCC3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014214/BDB014214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014214/BDB014214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014214/BDB014214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014214/BDB014214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014214/BDB014214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320372 IC50 >10000 nM Low DOI: 10.7270/Q2VD71K6 1