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US10174026, Example 24

E3L014222
Internal ID: BDB014222
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014222/BDB014222.sdf
Basic Properties
Compound ID
E3L014222
Internal ID
BDB014222
Molecular formula
C16H14N2O4
Molecular weight
298.298000
Exact mass
298.095357
XLogP
2.3514
TPSA
95.4400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IDAVRDSVKYWQFM-UHFFFAOYSA-N
SMILES
COc1cccc(C(O)c2cc3nccc(C(=O)O)c3[nH]2)c1
Aliases
BDBM320380 (preferred) US10174026, Example 24 (source_name) BDBM320380 (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:BDBM320380 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320380 Open - 10.7270/Q2VD71K6
PubChem CID86281151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C(O)c2cc3nccc(C(=O)O)c3[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014222/BDB014222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014222/BDB014222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014222/BDB014222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014222/BDB014222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014222/BDB014222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320380 IC50 <100 nM High DOI: 10.7270/Q2VD71K6 1