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US10022354, Example 27

E3L012773
Internal ID: BDB012773
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB012773/BDB012773.sdf
Basic Properties
Compound ID
E3L012773
Internal ID
BDB012773
Molecular formula
C13H20N4O2
Molecular weight
264.329000
Exact mass
264.158626
XLogP
0.8837
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
VJWRGFIQVSUBPB-UHFFFAOYSA-N
SMILES
CC(=O)NC1CCN(C(=O)c2cc(C(C)C)n[nH]2)C1
Aliases
BDBM281087 (preferred) US10022354, Example 27 (source_name) BDBM281087 (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:BDBM281087 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM281087 Open - 10.7270/Q2PC34F7
PubChem CID121279544 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC1CCN(C(=O)c2cc(C(C)C)n[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB012773/BDB012773.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB012773/BDB012773.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB012773/BDB012773.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB012773/BDB012773.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB012773/BDB012773.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM281087 IC50 11 nM High DOI: 10.7270/Q2PC34F7 1