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US10174026, Example 110

E3L014280
Internal ID: BDB014280
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014280/BDB014280.sdf
Basic Properties
Compound ID
E3L014280
Internal ID
BDB014280
Molecular formula
C16H13FN2O2
Molecular weight
284.290000
Exact mass
284.096106
XLogP
3.5520
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CXAIXDFFEAKNFB-UHFFFAOYSA-N
SMILES
CC(c1ccc(F)cc1)c1cc2nccc(C(=O)O)c2[nH]1
Aliases
BDBM320438 (preferred) US10174026, Example 110 (source_name) BDBM320438 (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:BDBM320438 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320438 Open - 10.7270/Q2VD71K6
PubChem CID117637383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(F)cc1)c1cc2nccc(C(=O)O)c2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014280/BDB014280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014280/BDB014280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014280/BDB014280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014280/BDB014280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014280/BDB014280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320438 IC50 550 nM Moderate DOI: 10.7270/Q2VD71K6 1