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US10174026, Example 15

E3L014216
Internal ID: BDB014216
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB014216/BDB014216.sdf
Basic Properties
Compound ID
E3L014216
Internal ID
BDB014216
Molecular formula
C17H16N2O3
Molecular weight
296.326000
Exact mass
296.116092
XLogP
3.3335
TPSA
64.2100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
DDAUBHYKYBXPQN-UHFFFAOYSA-N
SMILES
COC(=O)c1ccnc2cc(-c3ccc(OC)cc3C)[nH]c12
Aliases
BDBM320374 (preferred) US10174026, Example 15 (source_name) BDBM320374 (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:BDBM320374 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM320374 Open - 10.7270/Q2VD71K6
PubChem CID117631121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccnc2cc(-c3ccc(OC)cc3C)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014216/BDB014216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014216/BDB014216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014216/BDB014216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014216/BDB014216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014216/BDB014216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM320374 IC50 >10000 nM Low DOI: 10.7270/Q2VD71K6 1